ContaminantDB: Dextran

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 02:51:41 UTC

Update Date

2016-10-28 10:02:15 UTC

Accession Number

CHEM021017

Identification

Common Name

Dextran

Class

Small Molecule

Description

Contaminant Sources

Cosmetic Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isomaltosaccharide	ChEBI
Isomaltotri-itol	ChEBI
O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose	ChEBI
O-a-D-Glucopyranosyl-(1.6)-O-a-D-glucopyranosyl-(1.6)-D-glucose	Generator
O-Α-D-glucopyranosyl-(1.6)-O-α-D-glucopyranosyl-(1.6)-D-glucose	Generator
Dextran T 70	MeSH
Rheoisodex	MeSH
Dextran 40000	MeSH
Dextran b-1355	MeSH
Dextran T 500	MeSH
Rheodextran	MeSH
Rheomacrodex	MeSH
Dextran m 70	MeSH
Dextran T-500	MeSH
Infukoll	MeSH
Macrodex	MeSH
Dextran 70	MeSH
Dextran 75	MeSH
Dextran b 1355 S	MeSH
Dextran b512	MeSH
Dextran T 40	MeSH
Hemodex	MeSH
Hyskon	MeSH
Promit	MeSH
Rheopolyglucin	MeSH
Dextran 80	MeSH
Dextran b 1355	MeSH
Dextran T-40	MeSH
Dextrans	MeSH
Dextran 40	MeSH
Dextran b-1355-S	MeSH
Dextran derivatives	MeSH
Polyglucin	MeSH
Dextran b1355	MeSH
Rondex	MeSH
Saviosol	MeSH

Chemical Formula

C₁₈H₃₂O₁₆

Average Molecular Mass

504.438 g/mol

Monoisotopic Mass

504.169 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexanal

Traditional Name

isomaltotriose

SMILES

[H][C@@](O)(CO[C@@]1([H])O[C@]([H])(CO[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O

InChI Identifier

InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1

InChI Key

FZWBNHMXJMCXLU-BLAUPYHCSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy aldehyde
Oxane
Alpha-hydroxyaldehyde
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aldehyde
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trisaccharide (CHEBI:27649 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	234 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-7.1	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.17 m³·mol⁻¹	ChemAxon
Polarizability	46.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-2203930000-bee2d1c5835731b0f82a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08g0-9414200000-43b4fe9272a12796436f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08g3-9521200000-28a319983ecf19182784	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05n0-8914510000-edeebbac47d67f76fad2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9504300000-577dec1b50bdcfb1f1a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9521000000-998601a19d87f0e2e359	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

FDB012591

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Dextran

Chemspider ID

Not Available

ChEBI ID

27649

PubChem Compound ID

5460037

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dextran (CHEM021017)

Structure for CHEM021017: Dextran