NP-MRD: Showing NP-Card for aphagranin C (NP0040675)

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Record Information

Version

2.0

Created at

2021-06-20 22:46:24 UTC

Updated at

2021-06-30 00:14:43 UTC

NP-MRD ID

NP0040675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aphagranin C

Provided By

JEOL Database JEOL Logo

Description

aphagranin C is found in Aphanamixis grandifolia. aphagranin C was first documented in 2011 (Wang, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100463D          

 87 90  0  0  0  0            999 V2000
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   -3.6183    5.1258    1.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0210    5.3368    0.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    6.6866    0.2808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4062    6.7012   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    7.6917    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    7.0897    1.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0338    8.4809    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8980    6.8432    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -0.6922   -5.3132   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2066   -4.2390   -4.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7802    3.1806   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 34  1  0
 27 28  2  0
 29 30  1  0
 31 32  1  1
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 31 30  1  0
 31 23  1  0
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 18 17  1  0
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  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306212100463D          

 87 90  0  0  0  0            999 V2000
   -3.7857    3.6320    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    5.1258    1.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0338    8.4809    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8980    6.8432    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3239    4.2142    1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9392    4.8779    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    5.3257    3.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    2.6789    1.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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  4  3  1  1  0  0  0
 12 11  1  0  0  0  0
  3  2  1  0  0  0  0
  7  4  1  0  0  0  0
 13 14  2  0  0  0  0
 33 34  1  0  0  0  0
 13 54  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
 12 53  1  6  0  0  0
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  7 49  1  1  0  0  0
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  6 46  1  0  0  0  0
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  8 50  1  0  0  0  0
 25 67  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C([H])([H])[C@@]([H])(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-9-37-29(4,5)27(36)24(34)18-20(19-33)21-12-16-32(8)23-10-11-25-28(2,3)26(35)14-15-30(25,6)22(23)13-17-31(21,32)7/h10,19-22,25,27,36H,9,11-18H2,1-8H3/t20-,21-,22-,25-,27+,30+,31-,32+/m0/s1

> <INCHI_KEY>
RAJPUDCBIAAYLL-UEZYEQMXSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.747

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.96585838029458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S)-6-ethoxy-5-hydroxy-6-methyl-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptanal

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.286897744666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.448472637239131

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.287407020681025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.984944496126709

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
147.06639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-6-ethoxy-5-hydroxy-6-methyl-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptanal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.786   3.632   2.080  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.618   5.126   1.876  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.021   5.337   0.598  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.622   6.687   0.281  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406   6.701  -1.245  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.753   7.692   0.583  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.316   7.090   1.023  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.034   8.481   0.797  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.084   6.273   0.602  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.898   6.843   0.111  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.096   4.770   0.826  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.324   4.214   1.007  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.939   4.878   2.234  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.280   5.326   3.169  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.380   2.679   1.202  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846   2.174   1.372  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.933   0.779   0.728  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.467   0.361   0.498  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.965  -0.222   1.857  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.182  -0.706  -0.552  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.046  -1.702  -0.825  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.773  -2.830  -1.777  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.479  -2.663  -2.605  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.141  -3.902  -3.506  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.089  -5.259  -2.788  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.216  -4.026  -4.616  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.218  -3.681  -4.187  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.424  -3.979  -5.364  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.351  -3.173  -3.329  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.944  -1.898  -2.611  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.684  -2.061  -1.726  0.00  0.00           C+0
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HETATM   33  C   UNK     0      -0.178  -0.633  -1.255  0.00  0.00           C+0
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HETATM   37  C   UNK     0       1.316   2.268  -1.295  0.00  0.00           C+0
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HETATM   43  H   UNK     0      -3.339   6.456  -1.767  0.00  0.00           H+0
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HETATM   45  H   UNK     0      -1.683   5.941  -1.559  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.707   7.340   0.177  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.546   8.680   0.158  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.891   7.821   1.662  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.418   6.965   2.106  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.072   8.540   0.620  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.699   4.548   1.712  0.00  0.00           H+0
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HETATM   85  H   UNK     0       2.381   2.521  -1.291  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.174   1.564  -2.114  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.780   3.181  -1.576  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   41   42                                             
CONECT    3    4    2                                                       
CONECT    4    5    6    3    7                                             
CONECT    5    4   43   44   45                                             
CONECT    6    4   46   47   48                                             
CONECT    7    8    9    4   49                                             
CONECT    8    7   50                                                       
CONECT    9   11   10    7                                                  
CONECT   10    9                                                            
CONECT   11    9   12   51   52                                             
CONECT   12   13   15   11   53                                             
CONECT   13   12   14   54                                                  
CONECT   14   13                                                            
CONECT   15   16   36   12   55                                             
CONECT   16   17   15   56   57                                             
CONECT   17   18   16   58   59                                             
CONECT   18   36   17   19   20                                             
CONECT   19   18   60   61   62                                             
CONECT   20   21   33   18                                                  
CONECT   21   22   20   63                                                  
CONECT   22   23   21   64   65                                             
CONECT   23   24   31   22   66                                             
CONECT   24   27   23   25   26                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   70   71   72                                             
CONECT   27   28   24   29                                                  
CONECT   28   27                                                            
CONECT   29   30   27   73   74                                             
CONECT   30   29   31   75   76                                             
CONECT   31   32   30   23   33                                             
CONECT   32   31   77   78   79                                             
CONECT   33   80   31   20   34                                             
CONECT   34   35   33   81   82                                             
CONECT   35   36   34   83   84                                             
CONECT   36   35   18   15   37                                             
CONECT   37   36   85   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₅

Average Mass

514.7470 Da

Monoisotopic Mass

514.36582 Da

IUPAC Name

(2R,5S)-6-ethoxy-5-hydroxy-6-methyl-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptanal

Traditional Name

(2R,5S)-6-ethoxy-5-hydroxy-6-methyl-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptanal

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)C([H])([H])[C@@]([H])(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H50O5/c1-9-37-29(4,5)27(36)24(34)18-20(19-33)21-12-16-32(8)23-10-11-25-28(2,3)26(35)14-15-30(25,6)22(23)13-17-31(21,32)7/h10,19-22,25,27,36H,9,11-18H2,1-8H3/t20-,21-,22-,25-,27+,30+,31-,32+/m0/s1

InChI Key

RAJPUDCBIAAYLL-UEZYEQMXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Aphanamixis grandifolia	JEOL database	Wang, J., et al, Magn. Reson. Chem. 49, 450 (2011)

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	5.66	ALOGPS
logP	5.29	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.07 m³·mol⁻¹	ChemAxon
Polarizability	59.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wang, J., et al. (2011). Wang, J., et al, Magn. Reson. Chem. 49, 450 (2011). Mag. Reson. Chem..

Showing NP-Card for aphagranin C (NP0040675)

MOL for NP0040675 (aphagranin C)

3D MOL for NP0040675 (aphagranin C)

3D SDF for NP0040675 (aphagranin C)

3D-SDF for NP0040675 (aphagranin C)

PDB for NP0040675 (aphagranin C)

3D PDB for NP0040675 (aphagranin C)

SMILES for NP0040675 (aphagranin C)

INCHI for NP0040675 (aphagranin C)

Structure for NP0040675 (aphagranin C)

3D Structure for NP0040675 (aphagranin C)