ContaminantDB: Xylobiose

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:06:45 UTC

Update Date

2016-11-09 01:17:43 UTC

Accession Number

CHEM023516

Identification

Common Name

Xylobiose

Class

Small Molecule

Description

Major or sole repeating unit in the main xylan chains of the plant xylans, arabinoxylans and glucuronoxylans. Isolated from Scotch pine (Pinus sylvestris).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₆O₁₈

Average Molecular Mass

564.489 g/mol

Monoisotopic Mass

564.190 g/mol

CAS Registry Number

6860-47-5

IUPAC Name

2,3,5-trihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentanal; 2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxane-3,4,5-triol

Traditional Name

2,3,5-trihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentanal; 2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxane-3,4,5-triol

SMILES

OCC(OC1OCC(O)C(O)C1O)C(O)C(O)C=O.OC1COC(OC2COC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/2C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13;11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h3-16H,1-2H2;1,4-10,12-17H,2-3H2

InChI Key

ATVGVLPKFWOETP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Beta-hydroxy aldehyde
Oxane
Alpha-hydroxyaldehyde
Secondary alcohol
Hemiacetal
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

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
logP	-4.1	ChemAxon
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	57.83 m³·mol⁻¹	ChemAxon
Polarizability	25.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-8a5497d16fbf05fa11ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-8a5497d16fbf05fa11ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000090000-8a5497d16fbf05fa11ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-1d3658987fd093481c99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-1d3658987fd093481c99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000090000-1d3658987fd093481c99	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

FDB001135

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

Xylobiose

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Xylobiose (CHEM023516)

Structure for CHEM023516: Xylobiose