NP-MRD: Showing NP-Card for 16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one (NP0276992)

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Record Information

Version

2.0

Created at

2022-09-09 01:23:57 UTC

Updated at

2022-09-09 01:23:57 UTC

NP-MRD ID

NP0276992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one

Description

Furcogenin 3-[2''-glucosyl-6''-arabinosylglucoside] 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. Furcogenin 3-[2''-glucosyl-6''-arabinosylglucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, furcogenin 3-[2''-glucosyl-6''-arabinosylglucoside] has been detected, but not quantified in, green vegetables. 16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one is found in Asparagus africanus. This could make furcogenin 3-[2''-glucosyl-6''-arabinosylglucoside] a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307442D          

 62 70  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0032    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361    9.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6329    5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5499    6.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
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 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
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 31 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
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 35 33  1  0  0  0  0
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 37 34  1  0  0  0  0
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 62 26  1  0  0  0  0
 62 44  1  0  0  0  0
M  END

     RDKit          3D

132140  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307442D          

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M  END
> <DATABASE_ID>
NP0276992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O18/c1-18-7-10-44(57-15-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(47)43(24,30)4)58-41-38(61-40-37(54)34(51)32(49)27(14-45)59-40)35(52)33(50)28(60-41)17-56-39-36(53)31(48)25(46)16-55-39/h18-28,30-41,45-46,48-54H,5-17H2,1-4H3

> <INCHI_KEY>
JNPONVQKBRADJJ-UHFFFAOYSA-N

> <FORMULA>
C44H70O18

> <MOLECULAR_WEIGHT>
887.0158

> <EXACT_MASS>
886.456215436

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
95.44442460249378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.016570420999996616

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.333195769109558

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861764054442396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
211.38650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.974  10.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.273  11.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.121  18.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.431  13.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208   8.803   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.583  18.526   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.581   9.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.277  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.892  17.150   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.428   8.412   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.814  12.093   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.737   7.035   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.660  10.806   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.738  15.863   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.199   6.946   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.969   9.430   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.276  15.953   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.353   8.233   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.432   9.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.128   7.696   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      23.426  12.361   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.737  19.813   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.671   4.764   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.355  17.060   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.965   8.501   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.506  13.469   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.583   5.749   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.198  10.896   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.047  14.487   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.508   5.570   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.967  17.329   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.122  14.666   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.044   9.609   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.586  10.627   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.815   8.143   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.222   9.411   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    6   20                                                       
CONECT    6    5   22                                                       
CONECT    7   10   18                                                       
CONECT    8    9   21                                                       
CONECT    9    8   42                                                       
CONECT   10    7   44                                                       
CONECT   11   20   21                                                       
CONECT   12   24   26                                                       
CONECT   13   23   29                                                       
CONECT   14   27   45                                                       
CONECT   15   18   57                                                       
CONECT   16   25   55                                                       
CONECT   17   28   56                                                       
CONECT   18    1    7   15                                                  
CONECT   19    2   30   44                                                  
CONECT   20    5   11   42                                                  
CONECT   21    8   11   58                                                  
CONECT   22    6   23   24                                                  
CONECT   23   13   22   42                                                  
CONECT   24   12   22   43                                                  
CONECT   25   16   31   46                                                  
CONECT   26   12   30   62                                                  
CONECT   27   14   32   59                                                  
CONECT   28   17   33   60                                                  
CONECT   29   13   43   47                                                  
CONECT   30   19   26   43                                                  
CONECT   31   25   36   48                                                  
CONECT   32   27   34   49                                                  
CONECT   33   28   35   50                                                  
CONECT   34   32   37   51                                                  
CONECT   35   33   38   52                                                  
CONECT   36   31   39   53                                                  
CONECT   37   34   40   54                                                  
CONECT   38   35   41   61                                                  
CONECT   39   36   55   56                                                  
CONECT   40   37   59   61                                                  
CONECT   41   38   58   60                                                  
CONECT   42    3    9   20   23                                             
CONECT   43    4   24   29   30                                             
CONECT   44   10   19   57   62                                             
CONECT   45   14                                                            
CONECT   46   25                                                            
CONECT   47   29                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   16   39                                                       
CONECT   56   17   39                                                       
CONECT   57   15   44                                                       
CONECT   58   21   41                                                       
CONECT   59   27   40                                                       
CONECT   60   28   41                                                       
CONECT   61   38   40                                                       
CONECT   62   26   44                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₀O₁₈

Average Mass

887.0158 Da

Monoisotopic Mass

886.45622 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C44H70O18/c1-18-7-10-44(57-15-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(47)43(24,30)4)58-41-38(61-40-37(54)34(51)32(49)27(14-45)59-40)35(52)33(50)28(60-41)17-56-39-36(53)31(48)25(46)16-55-39/h18-28,30-41,45-46,48-54H,5-17H2,1-4H3

InChI Key

JNPONVQKBRADJJ-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

Species Name	Source	Reference
Asparagus africanus	LOTUS Database	35616633

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	-0.24	ALOGPS
logP	-0.017	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	211.39 m³·mol⁻¹	ChemAxon
Polarizability	95.44 Å³	ChemAxon
Number of Rings	9	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

HMDB0034343

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012704

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

131751549

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one (NP0276992)

MOL for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

3D MOL for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

3D SDF for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

3D-SDF for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

PDB for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

3D PDB for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

SMILES for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

INCHI for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

Structure for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)

3D Structure for NP0276992 (16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one)