NP-MRD: Showing NP-Card for everlastoside L (NP0038415)

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Record Information

Version

2.0

Created at

2021-06-20 21:06:43 UTC

Updated at

2021-06-30 00:11:11 UTC

NP-MRD ID

NP0038415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

everlastoside L

Provided By

JEOL Database JEOL Logo

Description

Everiastoside L 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 L is found in Helichrysum arenarium. everlastoside L was first documented in 2009 (Morikawa, T., et al.). Based on a literature review very few articles have been published on Everiastoside L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123063D          

 62 64  0  0  0  0            999 V2000
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   -1.6854   -3.1005   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123063D          

 62 64  0  0  0  0            999 V2000
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    0.1543    1.8106    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4163   -1.2012   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0466   -1.2091   -7.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8652   -1.7327   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0891    2.9343    4.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    2.3584    6.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.1317    5.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 18  1  0  0  0  0
  9 11  2  0  0  0  0
 23 22  2  0  0  0  0
 11 36  1  0  0  0  0
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 18 17  1  0  0  0  0
  2  3  2  0  0  0  0
 25 24  2  0  0  0  0
 11 12  1  0  0  0  0
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  9 10  1  0  0  0  0
 22 29  1  0  0  0  0
 29 27  2  0  0  0  0
  4  5  2  0  0  0  0
 27 25  1  0  0  0  0
  4  2  1  0  0  0  0
 22 21  1  0  0  0  0
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  7  8  2  0  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
  8  9  1  0  0  0  0
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  1 38  1  0  0  0  0
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 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(O[H])C([H])=C([H])C(\C([H])=C(/[H])C(=O)C([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h2-11,20,22-25,27-29,31-33H,12H2,1H3/b3-2+,9-6+/t20-,22-,23+,24-,25-/m1/s1

> <INCHI_KEY>
FEXQIFZINKFUAH-WNTHUPNMSA-N

> <FORMULA>
C25H26O11

> <MOLECULAR_WEIGHT>
502.472

> <EXACT_MASS>
502.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14373585018258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-oxobut-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.017273120666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.589426719047717

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.975450911021706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110309748181

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
126.24670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-oxobut-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
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 36  6  2  0
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 16 17  1  0
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 25 26  1  0
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 15 16  1  0
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 21 50  1  0
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 26 53  1  0
 28 54  1  0
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      -1.677  -4.532  -1.927  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.685  -3.100  -2.394  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.502  -2.804  -3.576  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.898  -2.000  -1.417  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.924  -2.171  -0.088  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.121  -1.060   0.853  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.106  -0.080   0.649  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.300   0.940   1.584  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.513   0.980   2.726  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.748   1.971   3.634  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.520   0.024   2.931  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.755   0.058   4.068  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.434   0.848   3.854  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.382   0.165   3.027  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.557   0.962   2.778  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.467   0.202   1.804  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.815   0.128   0.522  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.560  -0.478  -0.435  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.671  -0.962  -0.292  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.800  -0.447  -1.699  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.383  -0.857  -2.836  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.710  -0.840  -4.139  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.412  -0.363  -5.259  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.813  -0.351  -6.522  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.520  -0.830  -6.661  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.932  -0.823  -7.893  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.820  -1.323  -5.564  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.446  -1.793  -5.784  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.407  -1.333  -4.303  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.286   1.252   4.098  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.402   2.118   3.889  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.326   1.911   5.092  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.986   2.045   6.360  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.050   1.086   5.244  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.148   1.783   6.119  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.339  -1.010   2.014  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.782  -4.724  -1.330  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.580  -4.750  -1.352  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.666  -5.194  -2.798  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.009  -1.019  -1.871  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.772  -3.144   0.371  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.747  -0.109  -0.230  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.071   1.689   1.427  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.235   1.754   4.432  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.154   1.811   3.401  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.246   1.897   2.292  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.424   0.723   1.685  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.637  -0.819   2.167  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.787  -0.064  -1.662  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.416  -1.201  -2.837  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.428   0.011  -5.155  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.352   0.025  -7.386  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.047  -1.209  -7.735  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.802  -2.166  -4.944  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.865  -1.733  -3.454  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.672   0.321   4.532  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.710   2.366   4.785  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.089   2.934   4.773  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.297   2.358   6.980  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.286   0.132   5.732  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.549   1.139   6.352  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.573  -1.758   2.203  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    4    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6   36    5    7                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9   11   10    8                                                  
CONECT   10    9   44                                                       
CONECT   11    9   36   12                                                  
CONECT   12   11   13                                                       
CONECT   13   34   14   12   45                                             
CONECT   14   15   13                                                       
CONECT   15   30   14   16   46                                             
CONECT   16   17   15   47   48                                             
CONECT   17   18   16                                                       
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   49                                                  
CONECT   21   22   20   50                                                  
CONECT   22   23   29   21                                                  
CONECT   23   22   24   51                                                  
CONECT   24   25   23   52                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   53                                                       
CONECT   27   29   25   28                                                  
CONECT   28   27   54                                                       
CONECT   29   22   27   55                                                  
CONECT   30   32   15   31   56                                             
CONECT   31   30   57                                                       
CONECT   32   34   30   33   58                                             
CONECT   33   32   59                                                       
CONECT   34   13   32   35   60                                             
CONECT   35   34   61                                                       
CONECT   36   11    6   62                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
   -1.6767   -4.5317   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -3.1005   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -2.8038   -3.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.9999   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.1712   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -1.0603    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056   -0.0803    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    0.9404    1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    0.9801    2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    1.9711    3.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    0.0244    2.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.0576    4.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.8480    3.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3821    0.1654    3.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.9618    2.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4671    0.2016    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    0.1280    0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -0.4780   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -0.9617   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -0.4467   -1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.8572   -2.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.8400   -4.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.3632   -5.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   -0.3509   -6.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.8296   -6.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.8230   -7.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -1.3228   -5.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -1.7933   -5.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -1.3331   -4.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    1.2518    4.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4019    2.1176    3.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    1.9114    5.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9865    2.0445    6.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    1.0861    5.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1477    1.7826    6.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -1.0095    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -4.7245   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -4.7497   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -5.1941   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -1.0191   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -3.1444    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.1091   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    1.6892    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    1.7542    4.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    1.8106    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    1.8965    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.7228    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -0.8191    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.0643   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -1.2012   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.0109   -5.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    0.0248   -7.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.2091   -7.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.1664   -4.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -1.7327   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.3205    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    2.3659    4.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    2.9343    4.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    2.3584    6.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.1317    5.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.1394    6.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -1.7581    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
  9 11  2  0
 23 22  2  0
 11 36  1  0
 36  6  2  0
 18 17  1  0
  2  3  2  0
 25 24  2  0
 11 12  1  0
 18 19  2  0
  9 10  1  0
 22 29  1  0
 29 27  2  0
  4  5  2  0
 27 25  1  0
  4  2  1  0
 22 21  1  0
  5  6  1  0
 24 23  1  0
  6  7  1  0
 21 20  2  0
 13 34  1  0
 34 32  1  0
 32 30  1  0
 30 15  1  0
 15 14  1  0
 14 13  1  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
 16 17  1  0
  7  8  2  0
  2  1  1  0
 25 26  1  0
  8  9  1  0
 27 28  1  0
 15 16  1  0
 13 12  1  0
 24 52  1  0
 23 51  1  0
 29 55  1  0
 21 50  1  0
 20 49  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
 36 62  1  0
 10 44  1  0
 13 45  1  6
 30 56  1  1
 31 57  1  0
 32 58  1  6
 33 59  1  0
 34 60  1  1
 35 61  1  0
 16 47  1  0
 16 48  1  0
 15 46  1  6
  1 37  1  0
  1 38  1  0
  1 39  1  0
 26 53  1  0
 28 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₁₁

Average Mass

502.4720 Da

Monoisotopic Mass

502.14751 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-oxobut-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{2-hydroxy-5-[(1E)-3-oxobut-1-en-1-yl]phenoxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(O[H])C([H])=C([H])C(\C([H])=C(/[H])C(=O)C([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C25H26O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h2-11,20,22-25,27-29,31-33H,12H2,1H3/b3-2+,9-6+/t20-,22-,23+,24-,25-/m1/s1

InChI Key

FEXQIFZINKFUAH-WNTHUPNMSA-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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Phenoxy compound
Catechol
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Acryloyl-group
Enone
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	2.02	ALOGPS
logP	2.02	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.25 m³·mol⁻¹	ChemAxon
Polarizability	51.14 Å³	ChemAxon
Number of Rings	3	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

44203442

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 L (NP0038415)

MOL for NP0038415 (everlastoside L)

3D MOL for NP0038415 (everlastoside L)

3D SDF for NP0038415 (everlastoside L)

3D-SDF for NP0038415 (everlastoside L)

PDB for NP0038415 (everlastoside L)

3D PDB for NP0038415 (everlastoside L)

SMILES for NP0038415 (everlastoside L)

INCHI for NP0038415 (everlastoside L)

Structure for NP0038415 (everlastoside L)

3D Structure for NP0038415 (everlastoside L)