NP-MRD: Showing NP-Card for Hymenoside U (NP0024234)

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Record Information

Version

2.0

Created at

2021-06-19 16:40:12 UTC

Updated at

2021-06-29 23:48:25 UTC

NP-MRD ID

NP0024234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hymenoside U

Provided By

JEOL Database JEOL Logo

Description

Hymenoside U is found in Hymenophyllum barbatum. Hymenoside U was first documented in 2002 (Toyota, M., et al.). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxy}oxan-3-yl 2-(3,4-dihydroxyphenyl)acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118403D          

 57 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192118403D          

 57 59  0  0  0  0            999 V2000
   -2.4218   -3.4748    3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
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 29 31  1  0  0  0  0
 17 19  1  0  0  0  0
  9 10  1  0  0  0  0
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  2  3  1  0  0  0  0
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 15  6  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  5  1  0  0  0  0
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 15 48  1  6  0  0  0
  8 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0024234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C2([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O11/c1-9-4-11(7-16(25)28-9)29-20-19(18(27)17(26)14(8-21)30-20)31-15(24)6-10-2-3-12(22)13(23)5-10/h2-3,5,9,11,14,17-23,26-27H,4,6-8H2,1H3/t9-,11-,14-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
XYVFWDDUZMOSCQ-ONALKCFGSA-N

> <FORMULA>
C20H26O11

> <MOLECULAR_WEIGHT>
442.417

> <EXACT_MASS>
442.147511657

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26531121860765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxy}oxan-3-yl 2-(3,4-dihydroxyphenyl)acetate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.39541113666666655

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.405314155527766

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26693839419058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084188193953

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
101.04829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxy}oxan-3-yl (3,4-dihydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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   -3.4401   -4.0268   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
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 11  8  1  0
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  7  6  1  0
 11 12  1  0
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  8  9  1  0
  6  5  1  0
  4 38  1  6
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  2 35  1  1
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 14 47  1  0
  6 39  1  1
 11 44  1  6
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 13 46  1  1
 15 48  1  6
  8 40  1  1
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      -2.422  -3.475   3.084  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.261  -3.414   1.570  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.296  -2.487   0.954  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.234  -2.587  -0.560  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.957  -2.122  -1.008  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.027  -1.263  -2.155  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.663  -1.940  -3.235  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.776  -1.119  -4.400  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.604  -1.857  -5.460  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.928  -1.013  -6.560  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.375  -0.785  -4.924  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.441   0.041  -6.093  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.565  -0.068  -3.840  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.753   0.131  -4.384  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.582  -0.851  -2.517  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.080  -0.023  -1.435  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.270   0.036  -1.296  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.063  -0.444  -2.098  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.663   0.786  -0.050  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.336   0.033   1.214  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.114  -1.073   1.603  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.815  -1.784   2.769  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.735  -1.387   3.545  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.391  -2.040   4.696  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.044  -0.299   3.161  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.110   0.080   3.927  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.242   0.412   2.004  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.440  -4.027  -0.990  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.622  -5.027  -0.219  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.313  -6.110  -0.709  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.375  -4.764   1.083  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.364  -2.481   3.535  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.643  -4.107   3.525  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.382  -3.926   3.357  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.246  -3.068   1.341  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.105  -1.457   1.277  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.302  -2.766   1.289  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.032  -1.960  -0.978  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.610  -0.376  -1.871  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.309  -0.191  -4.149  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.541  -2.218  -5.023  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.071  -2.738  -5.834  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.104  -0.541  -6.808  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.851  -1.706  -5.212  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.523   0.363  -6.222  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.963   0.942  -3.678  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.421  -0.162  -3.726  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.038  -1.754  -2.596  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.179   1.770  -0.067  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.741   0.985  -0.087  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.962  -1.387   0.995  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.432  -2.633   3.047  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.020  -2.771   4.828  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.086  -0.527   4.694  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.385   1.255   1.730  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.491  -4.309  -0.855  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.184  -4.147  -2.048  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1   31    3   35                                             
CONECT    3    4    2   36   37                                             
CONECT    4    3   28    5   38                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   39                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   40                                             
CONECT    9   10    8   41   42                                             
CONECT   10    9   43                                                       
CONECT   11   13    8   12   44                                             
CONECT   12   11   45                                                       
CONECT   13   15   11   14   46                                             
CONECT   14   13   47                                                       
CONECT   15    6   13   16   48                                             
CONECT   16   17   15                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   49   50                                             
CONECT   20   27   19   21                                                  
CONECT   21   20   22   51                                                  
CONECT   22   23   21   52                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   53                                                       
CONECT   25   23   27   26                                                  
CONECT   26   25   54                                                       
CONECT   27   25   20   55                                                  
CONECT   28   29    4   56   57                                             
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29    2                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -2.4218   -3.4748    3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -3.4136    1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2955   -2.4873    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -2.5868   -0.5600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9572   -2.1223   -1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -1.2626   -2.1547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6627   -1.9403   -3.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.1187   -4.3999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6043   -1.8571   -5.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -1.0133   -6.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4411    0.0406   -6.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -0.0677   -3.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0634   -0.4444   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1143   -1.0728    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.7841    2.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.3867    3.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -2.0397    4.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441   -0.2985    3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    0.0802    3.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.4119    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -4.0268   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -5.0267   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -6.1104   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -4.7636    1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -2.4810    3.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -4.1069    3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -3.9260    3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -3.0683    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -1.4572    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -2.7661    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -1.9603   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -0.3761   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -0.1911   -4.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -2.2179   -5.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -2.7382   -5.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -0.5410   -6.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -1.7056   -5.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.3628   -6.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.9416   -3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.1619   -3.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.7541   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.7703   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    0.9849   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -1.3866    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.6332    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -2.7710    4.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.5265    4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    1.2554    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -4.3090   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -4.1469   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
  2  1  1  0
 23 25  1  0
  4  3  1  0
 25 27  2  0
 27 20  1  0
 28 29  1  0
 25 26  1  0
 16 17  1  0
 23 24  1  0
 29 31  1  0
 17 19  1  0
  9 10  1  0
 31  2  1  0
 19 20  1  0
  2  3  1  0
 17 18  2  0
  4 28  1  0
 20 21  2  0
 29 30  2  0
 21 22  1  0
 15  6  1  0
 15 13  1  0
 11 13  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
  4  5  1  0
  8  9  1  0
  6  5  1  0
  4 38  1  6
 28 56  1  0
 28 57  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 22 52  1  0
 27 55  1  0
 26 54  1  0
 24 53  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 14 47  1  0
  6 39  1  1
 11 44  1  6
 12 45  1  0
 13 46  1  1
 15 48  1  6
  8 40  1  1
M  END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxy}oxan-3-yl 2-(3,4-dihydroxyphenyl)acetic acid	Generator

Chemical Formula

C₂₀H₂₆O₁₁

Average Mass

442.4170 Da

Monoisotopic Mass

442.14751 Da

IUPAC Name

(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxy}oxan-3-yl 2-(3,4-dihydroxyphenyl)acetate

Traditional Name

(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxy}oxan-3-yl (3,4-dihydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C2([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C20H26O11/c1-9-4-11(7-16(25)28-9)29-20-19(18(27)17(26)14(8-21)30-20)31-15(24)6-10-2-3-12(22)13(23)5-10/h2-3,5,9,11,14,17-23,26-27H,4,6-8H2,1H3/t9-,11-,14-,17-,18+,19-,20-/m1/s1

InChI Key

XYVFWDDUZMOSCQ-ONALKCFGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Hymenophyllum barbatum	JEOL database	Toyota, M., et al, Chem. Pharm. Bull. 50, 508 (2002)

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	-0.2	ALOGPS
logP	-0.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.05 m³·mol⁻¹	ChemAxon
Polarizability	42.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9201783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11026602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Toyota, M., et al. (2002). Toyota, M., et al, Chem. Pharm. Bull. 50, 508 (2002). Chem. Pharm. Bull..

Showing NP-Card for Hymenoside U (NP0024234)

MOL for NP0024234 (Hymenoside U)

3D MOL for NP0024234 (Hymenoside U)

3D SDF for NP0024234 (Hymenoside U)

3D-SDF for NP0024234 (Hymenoside U)

PDB for NP0024234 (Hymenoside U)

3D PDB for NP0024234 (Hymenoside U)

SMILES for NP0024234 (Hymenoside U)

INCHI for NP0024234 (Hymenoside U)

Structure for NP0024234 (Hymenoside U)

3D Structure for NP0024234 (Hymenoside U)