NP-MRD: Showing NP-Card for dextrin (NP0156335)

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Record Information

Version

2.0

Created at

2022-09-02 13:31:37 UTC

Updated at

2022-09-02 13:31:37 UTC

NP-MRD ID

NP0156335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dextrin

Description

Dextrin, also known as british gum or caloreen, 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. The latter process is used industrially, and also occurs on the surface of bread during the baking process, contributing to flavor, color and crispness. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might either be moderately sweet or have hardly any flavor at all. Dextrin is an extremely weak basic (essentially neutral) compound (based on its pKa). Dextrin exists in all eukaryotes, ranging from yeast to humans. Within humans, dextrin participates in a number of enzymatic reactions. In particular, dextrin can be biosynthesized from glycogen through the action of the enzyme Alpha-amylase 1. In addition, dextrin can be converted into α-D-glucose; which is mediated by the enzyme maltase-glucoamylase, intestinal. In humans, dextrin is involved in the metabolic disorder called the mucopolysaccharidosis VII. Sly syndrome pathway. Outside of the human body, Dextrin is found, on average, in the highest concentration within rices and arabica coffee. Dextrin has also been detected, but not quantified in, beers and tea. This could make dextrin a potential biomarker for the consumption of these foods. It is produced also by enzymatic hydrolysis from gelled starch, and is usually found as a creamy-white hygroscopic spray-dried powder. Limit dextrin is the remaining polymer produced by enzymatic hydrolysis of amylopectin with beta amylase, which cannot hydrolyse the alpha-1,6 bonds at branch points. Dextrins are mixtures of polymers of D-glucose units linked by α-(1→4) or α-(1→6) glycosidic bonds. Amylodextrin colors blue with iodine. White and yellow dextrins from starch roasted with little or no acid are called British gum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220532D          

 34 36  0  0  1  0            999 V2000
   18.2744   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1309   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   -9.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -6.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -8.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5598   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1309   -3.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv0541 02231220532D          

 34 36  0  0  1  0            999 V2000
   18.2744   -7.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   -5.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0156335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1

> <INCHI_KEY>
FYGDTMLNYKFZSV-MRCIVHHJSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
46.189253310729924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.961306122075309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.74999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
microcrystalline cellulose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.112 -14.399   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.778 -10.549   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.778 -16.709   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.111 -10.549   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.779 -17.479   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.111 -12.089   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.111 -15.169   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.778 -19.789   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.778  -7.469   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      30.111  -5.929   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.444  -7.469   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.446 -21.329   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.779 -12.859   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      38.113 -19.789   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.779 -14.399   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.444 -12.089   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      32.778 -12.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.445 -12.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.445 -14.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.112 -12.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.778 -15.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.112 -17.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.445  -9.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.112 -19.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.446 -16.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.445  -8.239   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.111  -7.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.777  -8.239   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.446 -19.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.777  -9.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.446 -12.089   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.779 -19.019   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.446 -15.169   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.444 -10.549   0.000  0.00  0.00           C+0
CONECT    1   20   21                                                       
CONECT    2   17   23                                                       
CONECT    3   21   22                                                       
CONECT    4   23   30                                                       
CONECT    5   25   32                                                       
CONECT    6   18                                                            
CONECT    7   19                                                            
CONECT    8   24                                                            
CONECT    9   26                                                            
CONECT   10   27                                                            
CONECT   11   28                                                            
CONECT   12   29                                                            
CONECT   13   31                                                            
CONECT   14   32                                                            
CONECT   15   33                                                            
CONECT   16   34                                                            
CONECT   17    2   18   20                                                  
CONECT   18    6   17   19                                                  
CONECT   19    7   18   21                                                  
CONECT   20    1   17   31                                                  
CONECT   21    1    3   19                                                  
CONECT   22    3   24   25                                                  
CONECT   23    2    4   26                                                  
CONECT   24    8   22   29                                                  
CONECT   25    5   22   33                                                  
CONECT   26    9   23   27                                                  
CONECT   27   10   26   28                                                  
CONECT   28   11   27   30                                                  
CONECT   29   12   24   32                                                  
CONECT   30    4   28   34                                                  
CONECT   31   13   20                                                       
CONECT   32    5   14   29                                                  
CONECT   33   15   25                                                       
CONECT   34   16   30                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
British gum	HMDB
Caloreen	HMDB
Corn dextrin	HMDB
Crystal gum	HMDB
Dextrid	HMDB
Dextrina bianca	HMDB
Dextrine	HMDB
Dextrins	HMDB
Fortodex	HMDB

Chemical Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371 Da

Monoisotopic Mass

504.16903 Da

IUPAC Name

(3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

microcrystalline cellulose

CAS Registry Number

Not Available

SMILES

OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1

InChI Key

FYGDTMLNYKFZSV-MRCIVHHJSA-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

Not Available

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
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
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	-2.7	ALOGPS
logP	-6.5	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	46.19 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

HMDB0006857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012148

KNApSAcK ID

Not Available

Chemspider ID

56445

KEGG Compound ID

C00721

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dextrin

METLIN ID

Not Available

PubChem Compound

62698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dextrin (NP0156335)

MOL for NP0156335 (dextrin)

3D MOL for NP0156335 (dextrin)

3D SDF for NP0156335 (dextrin)

3D-SDF for NP0156335 (dextrin)

PDB for NP0156335 (dextrin)

3D PDB for NP0156335 (dextrin)

SMILES for NP0156335 (dextrin)

INCHI for NP0156335 (dextrin)

Structure for NP0156335 (dextrin)

3D Structure for NP0156335 (dextrin)