NP-MRD: Showing NP-Card for galactoarabinan (NP0212751)

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Record Information

Version

2.0

Created at

2022-09-05 11:30:52 UTC

Updated at

2022-09-05 11:30:52 UTC

NP-MRD ID

NP0212751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

galactoarabinan

Description

4-[(6-{[(3,5-Dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol 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. galactoarabinan is found in Astragalus gummifer, Larix gmelinii and Opuntia dillenii. 4-[(6-{[(3,5-Dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004251600072D          

 34 36  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
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 21  4  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
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 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29  3  1  0  0  0  0
 29 17  1  0  0  0  0
 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31  6  1  0  0  0  0
 31 19  1  0  0  0  0
 32  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 33 20  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
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   -3.8749    0.1231   -2.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5536   -1.5965   -0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.4292    0.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4909   -3.8474    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -2.2534    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0923   -2.6116   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.7744    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -0.2466    1.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2010   -0.4323    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    0.0364    1.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489   -0.5440    0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9475   -1.2947    0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -2.1224   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.2924   -1.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4064    1.4576    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1331    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 29  1  0
 29 28  1  0
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M  END


  Mrv1572004251600072D          

 34 36  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
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  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
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 31 19  1  0  0  0  0
 32  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 33 20  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)COC(OCC2OC(OC3C(O)C(C)OC(CO)C3O)C(O)C(OC)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3

> <INCHI_KEY>
SATHPVQTSSUFFW-UHFFFAOYSA-N

> <FORMULA>
C20H36O14

> <MOLECULAR_WEIGHT>
500.494

> <EXACT_MASS>
500.210505839

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.933088355381784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-3.776823593666668

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.397679459301774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934309979180341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9788217881334687

> <JCHEM_POLAR_SURFACE_AREA>
206.21999999999994

> <JCHEM_REFRACTIVITY>
107.67879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4    9   21                                                       
CONECT    5    8   30                                                       
CONECT    6   10   31                                                       
CONECT    7    1   11   32                                                  
CONECT    8    5   16   22                                                  
CONECT    9    4   12   32                                                  
CONECT   10    6   13   33                                                  
CONECT   11    7   18   23                                                  
CONECT   12    9   18   24                                                  
CONECT   13   10   17   25                                                  
CONECT   14   16   19   26                                                  
CONECT   15   17   20   27                                                  
CONECT   16    8   14   28                                                  
CONECT   17   13   15   29                                                  
CONECT   18   11   12   34                                                  
CONECT   19   14   30   31                                                  
CONECT   20   15   33   34                                                  
CONECT   21    4                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28    2   16                                                       
CONECT   29    3   17                                                       
CONECT   30    5   19                                                       
CONECT   31    6   19                                                       
CONECT   32    7    9                                                       
CONECT   33   10   20                                                       
CONECT   34   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
Arabinogalactan	MeSH

Chemical Formula

C₂₀H₃₆O₁₄

Average Mass

500.4940 Da

Monoisotopic Mass

500.21051 Da

IUPAC Name

4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

Traditional Name

4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

CAS Registry Number

Not Available

SMILES

COC1C(O)COC(OCC2OC(OC3C(O)C(C)OC(CO)C3O)C(O)C(OC)C2O)C1O

InChI Identifier

InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3

InChI Key

SATHPVQTSSUFFW-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
Astragalus gummifer	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Opuntia dillenii	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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-2.2	ALOGPS
logP	-3.8	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.68 m³·mol⁻¹	ChemAxon
Polarizability	49.93 Å³	ChemAxon
Number of Rings	3	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

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

24847856

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for galactoarabinan (NP0212751)

MOL for NP0212751 (galactoarabinan)

3D MOL for NP0212751 (galactoarabinan)

3D SDF for NP0212751 (galactoarabinan)

3D-SDF for NP0212751 (galactoarabinan)

PDB for NP0212751 (galactoarabinan)

3D PDB for NP0212751 (galactoarabinan)

SMILES for NP0212751 (galactoarabinan)

INCHI for NP0212751 (galactoarabinan)

Structure for NP0212751 (galactoarabinan)

3D Structure for NP0212751 (galactoarabinan)