NP-MRD: Showing NP-Card for Nystose (NP0137101)

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Record Information

Version

2.0

Created at

2022-05-30 16:41:43 UTC

Updated at

2022-05-30 16:41:43 UTC

NP-MRD ID

NP0137101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nystose

Description

Nystose, also known as 1,1-kestotetraose or fungitetraose, belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Nystose is an extremely weak basic (essentially neutral) compound (based on its pKa). Nystose is found in Arctium umbrosum, Saussurea costus and Taraxacum officinale. Nystose is a constituent of neosugar which improves the intestinal flora in humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310542D          

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M  END

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M  END


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    1.2827    4.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    2.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123    0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    4.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    2.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    4.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -0.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -0.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    4.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    5.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    4.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    4.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    2.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    2.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    2.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  5  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39  6  1  0  0  0  0
 39 22  1  0  0  0  0
 40  7  1  0  0  0  0
 40 23  1  0  0  0  0
 41  8  1  0  0  0  0
 41 21  1  0  0  0  0
 42  9  1  0  0  0  0
 42 22  1  0  0  0  0
 43 10  1  0  0  0  0
 43 23  1  0  0  0  0
 44 11  1  0  0  0  0
 44 24  1  0  0  0  0
 45 21  1  0  0  0  0
 45 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

> <INCHI_KEY>
FLDFNEBHEXLZRX-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
60.98957384425555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-7.721426455000001

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.965010430401417

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54118577761773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786935020911766

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
134.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-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       5.543   5.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.454   2.008   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.203  -2.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.324   7.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.794   3.171   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.846   2.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.539   3.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.099   6.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.962   1.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.981  -0.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.943   6.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.839   7.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.392   0.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.618  -0.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.580   7.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.394   8.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.210   7.076   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.855   0.298   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.878   1.484   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.477   6.489   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.470   5.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.475   1.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.402   1.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.159   5.108   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.803   3.957   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.530   0.906   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.634  -2.844   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.424   9.067   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.648   4.452   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.023   8.510   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.215  -1.104   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.237  -0.716   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.358   9.088   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.076   9.441   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.195   8.714   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.871  -0.887   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.803   2.587   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.115   8.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.031   1.256   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.022   3.199   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.914   5.024   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.777   2.612   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.084   0.325   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.683   5.330   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.285   4.574   0.000  0.00  0.00           O+0
CONECT    1    8   25                                                       
CONECT    2    9   26                                                       
CONECT    3   10   27                                                       
CONECT    4   11   28                                                       
CONECT    5   22   29                                                       
CONECT    6   23   39                                                       
CONECT    7   24   40                                                       
CONECT    8    1   12   41                                                  
CONECT    9    2   13   42                                                  
CONECT   10    3   14   43                                                  
CONECT   11    4   15   44                                                  
CONECT   12    8   16   30                                                  
CONECT   13    9   18   31                                                  
CONECT   14   10   19   32                                                  
CONECT   15   11   20   33                                                  
CONECT   16   12   17   34                                                  
CONECT   17   16   21   35                                                  
CONECT   18   13   22   36                                                  
CONECT   19   14   23   37                                                  
CONECT   20   15   24   38                                                  
CONECT   21   17   41   45                                                  
CONECT   22    5   18   39   42                                             
CONECT   23    6   19   40   43                                             
CONECT   24    7   20   44   45                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    6   22                                                       
CONECT   40    7   23                                                       
CONECT   41    8   21                                                       
CONECT   42    9   22                                                       
CONECT   43   10   23                                                       
CONECT   44   11   24                                                       
CONECT   45   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
1,1-Kestotetraose	HMDB
b-D-Fructofuranosyl-(2->1)-b-D-fructofuranosyl-(2->1)-b-D-fructofuranosyl a-D-glucopyranoside, 9ci	HMDB
Fungitetraose	HMDB
Nystose trihydrate	HMDB
O-Fructofuranosyl-2-1-O-fructofuranosyl-2-1-fructofuranosyl glucopyranoside	MeSH
O-beta-D-Fru(2-1)-O-beta-D-fru-(2-1)-O-beta-D-fru-(2-1)-alpha-D-GLC	MeSH
Nystose	MeSH

Chemical Formula

C₂₄H₄₂O₂₁

Average Mass

666.5777 Da

Monoisotopic Mass

666.22186 Da

IUPAC Name

2-{[2-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OCC2(OCC3(OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2

InChI Key

FLDFNEBHEXLZRX-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
Arctium umbrosum	LOTUS Database	35616633
Saussurea costus	LOTUS Database	35616633
Taraxacum officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

an inulin (NYSTOSE )

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	-2.9	ALOGPS
logP	-7.7	ChemAxon
logS	0.05	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	134.48 m³·mol⁻¹	ChemAxon
Polarizability	60.99 Å³	ChemAxon
Number of Rings	4	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

HMDB0039176

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018703

KNApSAcK ID

Not Available

Chemspider ID

2938505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3707011

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nystose (NP0137101)

MOL for NP0137101 (Nystose)

3D MOL for NP0137101 (Nystose)

3D SDF for NP0137101 (Nystose)

3D-SDF for NP0137101 (Nystose)

PDB for NP0137101 (Nystose)

3D PDB for NP0137101 (Nystose)

SMILES for NP0137101 (Nystose)

INCHI for NP0137101 (Nystose)

Structure for NP0137101 (Nystose)

3D Structure for NP0137101 (Nystose)