NP-MRD: Showing NP-Card for Alluceposide (NP0085617)

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Record Information

Version

2.0

Created at

2022-04-29 06:07:40 UTC

Updated at

2022-04-29 06:07:40 UTC

NP-MRD ID

NP0085617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alluceposide

Description

Alluceposide is found in Allium cepa . Based on a literature review very few articles have been published on (2R)-2-(3-carboxypropyl)-7-[5-hydroxy-4-oxo-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]-3-oxo-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208072D          

 56 61  0  0  1  0            999 V2000
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   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 28 29  1  0  0  0  0
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 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END

     RDKit          3D

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 26 72  1  1
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M  END


  Mrv1652304292208072D          

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    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
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 36 37  2  0  0  0  0
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 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 40 50  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  2  0  0  0  0
 15 53  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 13 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC3=C(OC(=O)[C@](CCCC(O)=O)(O3)C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O22/c35-9-17-21(40)24(43)26(45)30(52-17)50-12-7-13(37)20-16(8-12)51-28(29(23(20)42)55-31-27(46)25(44)22(41)18(10-36)53-31)11-3-4-14-15(6-11)56-34(32(47)48,33(49)54-14)5-1-2-19(38)39/h3-4,6-8,17-18,21-22,24-27,30-31,35-37,40-41,43-46H,1-2,5,9-10H2,(H,38,39)(H,47,48)/t17-,18-,21-,22-,24+,25+,26-,27-,30-,31+,34-/m1/s1

> <INCHI_KEY>
AQEUNPHDKMJQTK-PKGQIUBPSA-N

> <FORMULA>
C34H36O22

> <MOLECULAR_WEIGHT>
796.64

> <EXACT_MASS>
796.169822799

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.41275548635673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-carboxypropyl)-7-[5-hydroxy-4-oxo-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]-3-oxo-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-2.136352137333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.47267063036537

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.43066075175063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

> <JCHEM_POLAR_SURFACE_AREA>
355.42

> <JCHEM_REFRACTIVITY>
174.5794

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-carboxypropyl)-7-[5-hydroxy-4-oxo-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]-3-oxo-1,4-benzodioxine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.346  -1.130   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.873   0.317   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.829  -1.398   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.326  -1.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.842  -1.398   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.832  -0.218   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.349  -0.485   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.339   0.694   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.875  -1.933   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   56                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   53                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26   32                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   22   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32                                                            
CONECT   35   20   33   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   18                                                       
CONECT   38   17   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   50                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   40                                                       
CONECT   51   38   52   53                                                  
CONECT   52   51                                                            
CONECT   53   15   51   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   13                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-(3-Carboxypropyl)-7-[5-hydroxy-4-oxo-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]-3-oxo-2,3-dihydro-1,4-benzodioxine-2-carboxylate	Generator

Chemical Formula

C₃₄H₃₆O₂₂

Average Mass

796.6400 Da

Monoisotopic Mass

796.16982 Da

IUPAC Name

(2R)-2-(3-carboxypropyl)-7-[5-hydroxy-4-oxo-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]-3-oxo-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

Traditional Name

(2R)-2-(3-carboxypropyl)-7-[5-hydroxy-4-oxo-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]-3-oxo-1,4-benzodioxine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC3=C(OC(=O)[C@](CCCC(O)=O)(O3)C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H36O22/c35-9-17-21(40)24(43)26(45)30(52-17)50-12-7-13(37)20-16(8-12)51-28(29(23(20)42)55-31-27(46)25(44)22(41)18(10-36)53-31)11-3-4-14-15(6-11)56-34(32(47)48,33(49)54-14)5-1-2-19(38)39/h3-4,6-8,17-18,21-22,24-27,30-31,35-37,40-41,43-46H,1-2,5,9-10H2,(H,38,39)(H,47,48)/t17-,18-,21-,22-,24+,25+,26-,27-,30-,31+,34-/m1/s1

InChI Key

AQEUNPHDKMJQTK-PKGQIUBPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	Plant	KNApSAcK

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	-0.85	ALOGPS
logP	-2.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	355.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	174.58 m³·mol⁻¹	ChemAxon
Polarizability	74.41 Å³	ChemAxon
Number of Rings	6	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

C00055546

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

163184091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Alluceposide (NP0085617)

MOL for NP0085617 (Alluceposide)

3D MOL for NP0085617 (Alluceposide)

3D SDF for NP0085617 (Alluceposide)

3D-SDF for NP0085617 (Alluceposide)

PDB for NP0085617 (Alluceposide)

3D PDB for NP0085617 (Alluceposide)

SMILES for NP0085617 (Alluceposide)

INCHI for NP0085617 (Alluceposide)

Structure for NP0085617 (Alluceposide)

3D Structure for NP0085617 (Alluceposide)