Inulin (CED0001586)

Record Information

Version

1.0

Creation Date

2016-05-25 18:21:58 UTC

Update Date

2026-04-13 20:34:16 UTC

Accession Number

CHEM022151

Identification

Common Name

Inulin

Class

Small Molecule

Description

Inulin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 504.44 g/mol, Inulin is a heavy molecule with the chemical formula C18H32O16. It is classified as an organic oxygen compound and an organooxygen compound. In industrial applications, inulin is utilized as a softener and conditioner. It is found in one recorded source: unclassified diagnostic agents within healthcare, pharmaceuticals, and veterinary products, with oral exposure being the recorded route. Regarding its biological activity, inulin has two recorded protein targets, acting as a binder or modulator of beta-fructofuranosidase (cft) and insulin (INS).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₂O₁₆

Average Molecular Mass

504.438 g/mol

Monoisotopic Mass

504.169 g/mol

CAS Registry Number

9005-80-5

IUPAC Name

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

Traditional Name

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

SMILES

OCC1OC(CO)(OCC2(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2

InChI Key

VAWYEUIPHLMNNF-UHFFFAOYSA-N

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 (1-KESTOTRIOSE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	732 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-6.1	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.5	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	9	ChemAxon
Refractivity	101.62 m³·mol⁻¹	ChemAxon
Polarizability	46.37 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01rx-0709000000-a0e999cfcd0c4ba2d6a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03gi-0904000000-6e7de03e516009ded384	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-3900000000-4c950f3aa022d977816d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0200-1935100000-496b7cee843747524726	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-0900000000-79c126044ff941a61712	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004m-4900000000-ec59df92e0092388cd8a	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
411	Unclassified diagnostic agents	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	0.934191
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	0.856341
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	311.864
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	232.613
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	429.806
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	1.47914
Click to view 3D structure	Endo-beta-N-acetylglucosaminidase	Q9ZB22	Arthrobacter protophormiae	Predicted (SEA)	2.17978
Click to view 3D structure	Oligo-1,6-glucosidase IMA1	P53051	Saccharomyces cerevisiae S288c	Predicted (SEA)	13.0008
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	645.993
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	5.99439
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1035.47
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	320.427
Click to view 3D structure	Gap junction beta-2 protein	P29033	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	3.89246
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	3.89246
Click to view 3D structure	Solute carrier family 28 member 3	Q9HAS3	Humans	Predicted (SEA)	25.301
Click to view 3D structure	Beta-1,4-galactosyltransferase 1	P08037	Bos taurus	Predicted (SEA)	9.88685
Click to view 3D structure	Peptidoglycan-N-acetylglucosamine deacetylase	Q8DP63	Streptococcus pneumoniae (strain ATCC BAA-255 / R6)	Predicted (SEA)	9.88685
Click to view 3D structure	Cytidine deaminase	P56389	Mus musculus	Predicted (SEA)	20.5522
Click to view 3D structure	Taste receptor type 2 member 16	Q9NYV7	Humans	Predicted (SEA)	3.81461
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	19.3066
Click to view 3D structure	Cytidine deaminase	P32320	Humans	Predicted (SEA)	18.5281
Click to view 3D structure	Sodium/glucose cotransporter 2	P31639	Humans	Predicted (SEA)	25.6902
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	1247.3
Click to view 3D structure	Adenosine kinase	A5U4N0	Mycobacterium tuberculosis (strain ATCC 25177 / H37Ra)	Predicted (SEA)	43.1285