NP-MRD: Showing NP-Card for Rossicaside J (NP0044081)

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Record Information

Version

1.0

Created at

2021-11-12 23:49:03 UTC

Updated at

2021-11-26 17:45:13 UTC

NP-MRD ID

NP0044081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rossicaside J

Description

(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. It was first documented in 2013 (PMID: 23313269). Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100492D          

 53 57  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
  5 16  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 21 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35  1  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
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 40 41  1  6  0  0  0
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 42 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 35 53  1  0  0  0  0
M  END

     RDKit          3D

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M  END


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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 49 50  1  0  0  0  0
 42 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 35 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC\C=C\C3=CC=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O18/c1-16-30(52-33-27(44)25(42)22(40)15-48-33)26(43)28(45)35(49-16)53-32-29(46)34(47-12-2-3-17-4-8-19(37)9-5-17)50-23(14-36)31(32)51-24(41)11-7-18-6-10-20(38)21(39)13-18/h2-11,13,16,22-23,25-40,42-46H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-/m0/s1

> <INCHI_KEY>
JRMUHPWKPDMILT-VFTDKTGRSA-N

> <FORMULA>
C35H44O18

> <MOLECULAR_WEIGHT>
752.719

> <EXACT_MASS>
752.252764577

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.96067965010181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.30374444666666656

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.68301732947364

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.031848604383924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686752349186

> <JCHEM_POLAR_SURFACE_AREA>
283.98

> <JCHEM_REFRACTIVITY>
178.43660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2   35                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8                                                       
CONECT   16    5                                                            
CONECT   17    3   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   21    2   34                                                  
CONECT   34   33                                                            
CONECT   35    1   36   53                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   42                                                       
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   35                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₈

Average Mass

752.7190 Da

Monoisotopic Mass

752.25276 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC\C=C\C3=CC=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H44O18/c1-16-30(52-33-27(44)25(42)22(40)15-48-33)26(43)28(45)35(49-16)53-32-29(46)34(47-12-2-3-17-4-8-19(37)9-5-17)50-23(14-36)31(32)51-24(41)11-7-18-6-10-20(38)21(39)13-18/h2-11,13,16,22-23,25-40,42-46H,12,14-15H2,1H3/b3-2+,11-7+/t16-,22+,23+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34+,35-/m0/s1

InChI Key

JRMUHPWKPDMILT-VFTDKTGRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, 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

Boschniakia B. rossica

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Oxane
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Alcohol
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	0.62	ALOGPS
logP	0.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.44 m³·mol⁻¹	ChemAxon
Polarizability	73.96 Å³	ChemAxon
Number of Rings	5	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

71664682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Wu C, Guo L, Chen Y, Han L, Liu E, Gao X, Wang T: Triglyceride accumulation inhibitory effects of phenylpropanoid glycosides from Boschniakia rossica Fedtsch et Flerov. Fitoterapia. 2013 Mar;85:69-75. doi: 10.1016/j.fitote.2012.12.031. Epub 2013 Jan 10. [PubMed:23313269 ]

Showing NP-Card for Rossicaside J (NP0044081)

MOL for NP0044081 (Rossicaside J)

3D MOL for NP0044081 (Rossicaside J)

3D SDF for NP0044081 (Rossicaside J)

3D-SDF for NP0044081 (Rossicaside J)

PDB for NP0044081 (Rossicaside J)

3D PDB for NP0044081 (Rossicaside J)

SMILES for NP0044081 (Rossicaside J)

INCHI for NP0044081 (Rossicaside J)

Structure for NP0044081 (Rossicaside J)

3D Structure for NP0044081 (Rossicaside J)