Showing Compound Xylobiose (FDB001135)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:51 UTC

Update date

2018-05-28 22:09:30 UTC

Primary ID

FDB001135

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Xylobiose

Description

Xylobiose 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. Xylobiose is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

6860-47-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,4-beta-Xylobiose	biospider
4-O-beta-D-Xylopyranosyl-D-xylose	biospider
D-xylose, 4-o-beta-d-xylopyranosyl-	biospider
D-Xylose, 4-O-beta-D-xylopyranosyl- (9CI)	biospider
Xylobiose	db_source
Xylobiose (6CI,7CI,8CI)	biospider

Showing 1 to 6 of 6 entries

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C20H36O18

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

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

Isomeric SMILES

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

Average Molecular Weight

564.489

Monoisotopic Molecular Weight

564.190164348

Classification

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

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 42.55%; H 6.43%; O 51.02%	DFC
Melting Point	Mp 185-190°	DFC
Optical Rotation	[a]22D -32 -> -25.5 (H2O)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-8a5497d16fbf05fa11ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-8a5497d16fbf05fa11ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000090000-8a5497d16fbf05fa11ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-1d3658987fd093481c99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-1d3658987fd093481c99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000090000-1d3658987fd093481c99	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C01630

Pubchem Compound ID

160873

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

BTQ08-V:BTQ08-V

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Xylobiose (FDB001135)

Structure for FDB001135 (Xylobiose)