NP-MRD: Showing NP-Card for 2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0253121)

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Record Information

Version

2.0

Created at

2022-09-07 16:53:54 UTC

Updated at

2022-09-07 16:53:54 UTC

NP-MRD ID

NP0253121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Sarsasapogenin 3-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside], also known as AS 1, 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. Sarsasapogenin 3-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sarsasapogenin 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside] has been detected, but not quantified in, green vegetables. 2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Asparagus acutifolius and Asparagus officinalis. This could make sarsasapogenin 3-O-[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranoside] a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307562D          

 61 69  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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M  END

     RDKit          3D

133141  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0253121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-35(52)33(50)32(49)28(15-45)57-40)36(53)37(29(16-46)58-41)59-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3

> <INCHI_KEY>
KCJCMMKXYAIXFR-UHFFFAOYSA-N

> <FORMULA>
C44H72O17

> <MOLECULAR_WEIGHT>
873.0323

> <EXACT_MASS>
872.476950878

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
94.86902725753608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.6507129403333375

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.378188564029685

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.887982189804497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981378282222148

> <JCHEM_POLAR_SURFACE_AREA>
255.9099999999999

> <JCHEM_REFRACTIVITY>
210.69330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

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

> <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       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.095   0.422   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.163  -6.727   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.854  -8.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.632   0.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.008  -9.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.479   1.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.016   1.530   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.471  -9.300   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.707   0.154   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.780  -7.924   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.861  -1.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.404   1.799   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      31.392  -8.193   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      29.699 -10.766   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.787   2.996   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.862   2.817   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      26.625 -10.587   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      27.245   0.064   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      27.626  -6.637   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.724  -0.960   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      23.324  -1.043   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    6   21                                                       
CONECT    6    5   23                                                       
CONECT    7   12   19                                                       
CONECT    8   10   22                                                       
CONECT    9   11   24                                                       
CONECT   10    8   42                                                       
CONECT   11    9   43                                                       
CONECT   12    7   44                                                       
CONECT   13   21   22                                                       
CONECT   14   25   27                                                       
CONECT   15   28   45                                                       
CONECT   16   29   46                                                       
CONECT   17   19   55                                                       
CONECT   18   26   54                                                       
CONECT   19    1    7   17                                                  
CONECT   20    2   30   44                                                  
CONECT   21    5   13   42                                                  
CONECT   22    8   13   56                                                  
CONECT   23    6   24   25                                                  
CONECT   24    9   23   42                                                  
CONECT   25   14   23   43                                                  
CONECT   26   18   31   47                                                  
CONECT   27   14   30   61                                                  
CONECT   28   15   32   57                                                  
CONECT   29   16   37   58                                                  
CONECT   30   20   27   43                                                  
CONECT   31   26   34   48                                                  
CONECT   32   28   33   49                                                  
CONECT   33   32   35   50                                                  
CONECT   34   31   39   51                                                  
CONECT   35   33   40   52                                                  
CONECT   36   37   38   53                                                  
CONECT   37   29   36   59                                                  
CONECT   38   36   41   60                                                  
CONECT   39   34   54   59                                                  
CONECT   40   35   57   60                                                  
CONECT   41   38   56   58                                                  
CONECT   42    3   10   21   24                                             
CONECT   43    4   11   25   30                                             
CONECT   44   12   20   55   61                                             
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   26                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   18   39                                                       
CONECT   55   17   44                                                       
CONECT   56   22   41                                                       
CONECT   57   28   40                                                       
CONECT   58   29   41                                                       
CONECT   59   37   39                                                       
CONECT   60   38   40                                                       
CONECT   61   27   44                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

View in JSmol

Synonyms

Value	Source
Sarsasapogenin 3-O-[b-D-glucopyranosyl-(1->2)-[b-D-xylopyranosyl-(1->4)]-b-D-glucopyranoside]	Generator
Sarsasapogenin 3-O-[β-D-glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->4)]-β-D-glucopyranoside]	Generator
AS 1	HMDB

Chemical Formula

C₄₄H₇₂O₁₇

Average Mass

873.0323 Da

Monoisotopic Mass

872.47695 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-35(52)33(50)32(49)28(15-45)57-40)36(53)37(29(16-46)58-41)59-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3

InChI Key

KCJCMMKXYAIXFR-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 acutifolius	LOTUS Database	35616633
Asparagus officinalis	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	0.37	ALOGPS
logP	0.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.69 m³·mol⁻¹	ChemAxon
Polarizability	94.87 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

HMDB0034594

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013110

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

73802021

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0253121)

MOL for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0253121 (2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)