NP-MRD: Showing NP-Card for Dipsacussaponin C (NP0141304)

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Record Information

Version

2.0

Created at

2022-06-29 22:43:46 UTC

Updated at

2022-06-29 22:43:47 UTC

NP-MRD ID

NP0141304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dipsacussaponin C

Description

10-[(4-{[5-Hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 10-[(4-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200432D          

 94104  0  0  0  0            999 V2000
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M  END

     RDKit          3D

198208  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306302200432D          

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M  END
> <DATABASE_ID>
NP0141304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)CO)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)53(85-25)89-32-23-84-56(90-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7)50(93-54-46(79)42(75)37(70)26(2)86-54)48(32)91-57-51(94-55-47(80)43(76)39(72)30(20-65)87-55)49(40(73)31(21-66)88-57)92-52-44(77)38(71)29(68)22-83-52/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)

> <INCHI_KEY>
DZWAZSYNHVCJRX-UHFFFAOYSA-N

> <FORMULA>
C64H104O30

> <MOLECULAR_WEIGHT>
1353.506

> <EXACT_MASS>
1352.661241949

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.964  -5.898   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.905  -7.063   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.044  -8.566   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.664  -5.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.204  -5.898   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.974  -7.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.204  -8.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.664  -8.566   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.894  -7.232   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      25.974  -9.899   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      27.514  -7.232   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      25.974  -4.565   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.723  -2.066   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.415   0.067   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.523  -2.528   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.006  -2.318   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.725   1.401   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.185   1.401   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      23.495   0.067   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      25.035   0.067   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.792  -1.834   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.215  -0.395   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.044   2.104   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      21.354   3.437   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      21.991  -1.190   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.205  -2.095   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   94                                                  
CONECT    4    3    5   93                                                  
CONECT    5    4    6   92                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   58                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35   17   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47   13   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52                                                            
CONECT   55   51                                                            
CONECT   56   50                                                            
CONECT   57   49                                                            
CONECT   58   12   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   71   91                                             
CONECT   63   62   64   68                                                  
CONECT   64   63   59   65   66                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66                                                            
CONECT   68   63   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   75   90                                             
CONECT   71   70   62   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   70   76   89                                             
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   83   86                                             
CONECT   79   78   74   80                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   84   85                                             
CONECT   82   81   83                                                       
CONECT   83   82   78                                                       
CONECT   84   81                                                            
CONECT   85   81                                                            
CONECT   86   78   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   75                                                            
CONECT   90   70                                                            
CONECT   91   62                                                            
CONECT   92    5                                                            
CONECT   93    4                                                            
CONECT   94    3                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  208    0
END

View in JSmol

Synonyms

Value	Source
10-[(4-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₆₄H₁₀₄O₃₀

Average Mass

1353.5060 Da

Monoisotopic Mass

1352.66124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)CO)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)53(85-25)89-32-23-84-56(90-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7)50(93-54-46(79)42(75)37(70)26(2)86-54)48(32)91-57-51(94-55-47(80)43(76)39(72)30(20-65)87-55)49(40(73)31(21-66)88-57)92-52-44(77)38(71)29(68)22-83-52/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)

InChI Key

DZWAZSYNHVCJRX-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
Steroid
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

78302477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dipsacussaponin C (NP0141304)

MOL for NP0141304 (Dipsacussaponin C)

3D MOL for NP0141304 (Dipsacussaponin C)

3D SDF for NP0141304 (Dipsacussaponin C)

3D-SDF for NP0141304 (Dipsacussaponin C)

PDB for NP0141304 (Dipsacussaponin C)

3D PDB for NP0141304 (Dipsacussaponin C)

SMILES for NP0141304 (Dipsacussaponin C)

INCHI for NP0141304 (Dipsacussaponin C)

Structure for NP0141304 (Dipsacussaponin C)

3D Structure for NP0141304 (Dipsacussaponin C)