NP-MRD: Showing NP-Card for Sativoside B1 (NP0049482)

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Record Information

Version

2.0

Created at

2022-03-17 21:13:14 UTC

Updated at

2022-03-17 21:13:14 UTC

NP-MRD ID

NP0049482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sativoside B1

Description

Sativoside B1 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Sativoside B1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sativoside B1 is found, on average, in the highest concentration in soft-necked garlics. Sativoside B1 has also been detected, but not quantified in, garlics and onion-family vegetables. This could make sativoside B1 a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241209582D          

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M  END


  Mrv0541 02241209582D          

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M  END
> <DATABASE_ID>
NP0049482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3

> <INCHI_KEY>
QYITWZRZMMUYMO-UHFFFAOYSA-N

> <FORMULA>
C63H106O35

> <MOLECULAR_WEIGHT>
1423.4947

> <EXACT_MASS>
1422.651465162

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
144.8642864127896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-7.762597307999999

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.831941722584382

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.422716370371266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216354192804

> <JCHEM_POLAR_SURFACE_AREA>
565.0500000000002

> <JCHEM_REFRACTIVITY>
318.99829999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.773  -4.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.770  -2.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.439  -1.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.439  -0.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.773   0.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.106  -0.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.267   1.294   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.106  -1.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.573  -2.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.475  -1.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.573   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.475   1.482   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.001   2.948   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.105  -1.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.105  -2.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.772  -1.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.559  -2.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.562  -4.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.772  -4.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.105  -4.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.439  -4.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.439  -6.400   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.534   0.527   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.628  -0.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.097  -0.561   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.472   0.847   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.944   1.007   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.258   2.513   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.256  -2.128   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.787  -2.288   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.412  -3.693   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.947  -3.856   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.849  -2.612   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.941  -0.533   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.896  -4.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.230  -4.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.563  -4.860   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.563  -6.400   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.230  -2.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.563  -1.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.563  -0.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.897   0.530   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.227  -4.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.900  -4.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.897  -2.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.231  -1.780   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.567  -2.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.898  -1.777   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.898  -0.237   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.232   0.533   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.232   2.073   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.898   2.843   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.564  -4.090   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.898  -4.860   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.898  -6.400   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.232  -7.170   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.565  -4.857   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -11.232  -4.087   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.232  -2.547   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -12.966  -1.546   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -14.848  -2.230   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -15.116  -3.749   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -13.936  -4.737   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -12.568  -0.237   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -13.899   0.533   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -15.233  -0.237   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -16.566   0.533   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -15.236   2.843   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -13.899   2.073   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -12.565   2.843   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -12.565   4.383   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -13.899   5.153   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -13.896   6.693   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -12.568   7.463   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -15.233   4.383   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -16.566   5.153   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -17.900   4.383   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -19.237   5.153   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -17.900   7.463   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -16.566   6.693   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -15.233   7.463   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -15.236   9.003   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -16.028  -1.241   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -17.475  -1.768   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -18.655  -0.779   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -20.103  -1.306   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -19.191  -3.813   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -17.743  -3.283   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -16.560  -4.272   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -16.831  -5.791   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      15.510  -4.941   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      16.135  -6.348   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      15.230  -7.592   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      15.858  -9.003   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      18.295  -7.916   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      17.666  -6.511   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      18.572  -5.264   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      20.103  -5.424   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    2    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    3   14   16   20                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21    1   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   12   26   28   34                                             
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   91                                                  
CONECT   32   31   33   97                                                  
CONECT   33   32                                                            
CONECT   34   10   27                                                       
CONECT   35   18   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   37   43   45                                                  
CONECT   45   40   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49   59                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   64                                                  
CONECT   51   50   52   70                                                  
CONECT   52   51                                                            
CONECT   53   47   54                                                       
CONECT   54   53   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   58                                                            
CONECT   58   54   57   59                                                  
CONECT   59   48   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   83                                                  
CONECT   62   61   63   89                                                  
CONECT   63   62                                                            
CONECT   64   50   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   65   68   70                                                  
CONECT   70   51   69   71                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   75                                                  
CONECT   73   72   74   81                                                  
CONECT   74   73                                                            
CONECT   75   72   76                                                       
CONECT   76   75   77   80                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   80                                                            
CONECT   80   76   79   81                                                  
CONECT   81   73   80   82                                                  
CONECT   82   81                                                            
CONECT   83   61   84                                                       
CONECT   84   83   85   88                                                  
CONECT   85   84   86                                                       
CONECT   86   85                                                            
CONECT   87   88                                                            
CONECT   88   84   87   89                                                  
CONECT   89   62   88   90                                                  
CONECT   90   89                                                            
CONECT   91   31   92                                                       
CONECT   92   91   93   96                                                  
CONECT   93   92   94                                                       
CONECT   94   93                                                            
CONECT   95   96                                                            
CONECT   96   92   95   97                                                  
CONECT   97   32   96   98                                                  
CONECT   98   97                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  216    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₀₆O₃₅

Average Mass

1423.4947 Da

Monoisotopic Mass

1422.65147 Da

IUPAC Name

2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

126594-42-1

SMILES

CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3

InChI Key

QYITWZRZMMUYMO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

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
logP	-1.8	ALOGPS
logP	-7.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	565.05 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	319 m³·mol⁻¹	ChemAxon
Polarizability	144.86 Å³	ChemAxon
Number of Rings	11	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

HMDB0039714

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019350

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

14464368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sativoside B1 (NP0049482)

MOL for NP0049482 (Sativoside B1)

3D MOL for NP0049482 (Sativoside B1)

3D SDF for NP0049482 (Sativoside B1)

3D-SDF for NP0049482 (Sativoside B1)

PDB for NP0049482 (Sativoside B1)

3D PDB for NP0049482 (Sativoside B1)

SMILES for NP0049482 (Sativoside B1)

INCHI for NP0049482 (Sativoside B1)

Structure for NP0049482 (Sativoside B1)

3D Structure for NP0049482 (Sativoside B1)