NP-MRD: Showing NP-Card for Helianthoside C (NP0336662)

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Record Information

Version

2.0

Created at

2024-09-11 07:18:36 UTC

Updated at

2024-09-11 07:18:36 UTC

NP-MRD ID

NP0336662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Helianthoside C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309502D          

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   -6.3549    1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6383   -0.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7796    1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4947    1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4947    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3

> <INCHI_KEY>
KJOWFPGVPJXPDN-UHFFFAOYNA-N

> <FORMULA>
C70H114O34

> <MOLECULAR_WEIGHT>
1499.648

> <EXACT_MASS>
1498.719150751

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
218

> <JCHEM_AVERAGE_POLARIZABILITY>
152.75638050036835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
-3.1276598170000027

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.937855011414035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.558477470791125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833699246985305

> <JCHEM_POLAR_SURFACE_AREA>
530.6600000000002

> <JCHEM_REFRACTIVITY>
345.49489999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.186   2.314   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.186   0.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.146   0.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.478   0.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.478   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.149   3.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.813   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.146   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.146   2.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.816   3.082   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.483   3.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.483   4.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.153   5.382   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.816   4.617   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.821   2.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.150   3.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.150   4.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.821   5.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.488   5.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.488   6.917   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.158   7.684   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.821   6.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.154   8.868   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.172   8.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.483   1.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.478   3.849   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.778   1.668   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.484   3.839   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.818   4.610   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.484   2.299   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.521   0.004   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.847  -1.177   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.132  -1.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.818   1.530   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.152   2.300   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.485   1.530   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.486  -0.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.152  -0.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.818  -0.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.819  -0.780   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.152  -2.320   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.485  -0.781   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.485  -2.321   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.818  -3.090   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.819  -4.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.485  -5.401   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.151  -4.631   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.151  -3.091   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.153  -5.400   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.485  -6.941   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.818  -5.401   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.817  -2.321   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.152  -7.711   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.818  -6.941   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.484  -7.711   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.484  -9.251   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.818 -10.021   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.152  -9.251   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.151  -6.941   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.817  -7.711   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.151 -10.021   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.819 -11.561   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.486 -10.021   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.858   0.774   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.858   2.319   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -5.188   3.087   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.518   2.319   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.518   0.782   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -5.188   0.007   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.188   4.632   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -6.518   5.400   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -7.855   3.092   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -7.855   0.012   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -5.188  -1.529   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -6.518   6.943   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -5.180   7.715   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.180   9.253   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -6.510  10.020   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -7.840   9.253   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -7.848   7.713   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -6.510  11.563   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -3.843  10.023   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -3.843   6.943   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -9.193   0.782   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -10.525   0.014   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -11.862   0.787   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -11.862   2.332   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -10.525   3.105   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -9.193   2.327   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -10.525   4.640   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -13.192   3.100   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -13.192   0.019   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -10.525  -1.521   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0     -14.522   2.332   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -15.857   3.102   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -17.191   2.335   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -17.191   0.794   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -15.857   0.024   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0     -14.522   0.794   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0     -15.857  -1.516   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0     -18.524   0.024   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0     -18.524   3.105   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0     -15.857   4.645   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0       4.130   3.843   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11  104                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   25                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19   28                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   18   21                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   11                                                            
CONECT   26    5                                                            
CONECT   27   16                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   34                                                       
CONECT   31    2   64                                                       
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34   30   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   42                                                  
CONECT   40   37                                                            
CONECT   41   38                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   51                                                  
CONECT   48   43   47   52                                                  
CONECT   49   45                                                            
CONECT   50   46   53                                                       
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53   50   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   53   57   63                                                  
CONECT   59   55   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   31   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   64   68   74                                                  
CONECT   70   66   71                                                       
CONECT   71   70   75                                                       
CONECT   72   67                                                            
CONECT   73   68   84                                                       
CONECT   74   69                                                            
CONECT   75   71   76   80                                                  
CONECT   76   75   77   83                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   75   79                                                       
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83   76                                                            
CONECT   84   73   85   89                                                  
CONECT   85   84   86   93                                                  
CONECT   86   85   87   92                                                  
CONECT   87   86   88   91                                                  
CONECT   88   87   89   90                                                  
CONECT   89   84   88                                                       
CONECT   90   88                                                            
CONECT   91   87   94                                                       
CONECT   92   86                                                            
CONECT   93   85                                                            
CONECT   94   91   95   99                                                  
CONECT   95   94   96  103                                                  
CONECT   96   95   97  102                                                  
CONECT   97   96   98  101                                                  
CONECT   98   97   99  100                                                  
CONECT   99   94   98                                                       
CONECT  100   98                                                            
CONECT  101   97                                                            
CONECT  102   96                                                            
CONECT  103   95                                                            
CONECT  104    9                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  230    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₀H₁₁₄O₃₄

Average Mass

1499.6480 Da

Monoisotopic Mass

1498.71915 Da

IUPAC Name

3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3

InChI Key

KJOWFPGVPJXPDN-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-3.1	ChemAxon
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	530.66 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	345.49 m³·mol⁻¹	ChemAxon
Polarizability	152.76 Å³	ChemAxon
Number of Rings	12	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

Not Available

Showing NP-Card for Helianthoside C (NP0336662)

MOL for NP0336662 (Helianthoside C)

3D MOL for NP0336662 (Helianthoside C)

3D SDF for NP0336662 (Helianthoside C)

3D-SDF for NP0336662 (Helianthoside C)

PDB for NP0336662 (Helianthoside C)

3D PDB for NP0336662 (Helianthoside C)

SMILES for NP0336662 (Helianthoside C)

INCHI for NP0336662 (Helianthoside C)

Structure for NP0336662 (Helianthoside C)

3D Structure for NP0336662 (Helianthoside C)