ContaminantDB: beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:12:46 UTC

Update Date

2016-11-09 01:19:25 UTC

Accession Number

CHEM032201

Identification

Common Name

beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose

Class

Small Molecule

Description

beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose is found in fruits. beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose is isolated from the mucilage of Opuntia ficus-indica (Indian fig).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-D-Xylopyranosyl-(1->5)-a-L-arabinofuranosyl-(1->3)-L-arabinose	Generator
Β-D-xylopyranosyl-(1->5)-α-L-arabinofuranosyl-(1->3)-L-arabinose	Generator

Chemical Formula

C₁₅H₂₆O₁₃

Average Molecular Mass

414.359 g/mol

Monoisotopic Mass

414.137 g/mol

CAS Registry Number

7268-42-0

IUPAC Name

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

Traditional Name

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

SMILES

OC1C(O)C(OC2C(O)COC(O)C2O)OC1COC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C15H26O13/c16-4-1-25-14(9(20)7(4)18)26-3-6-8(19)10(21)15(27-6)28-12-5(17)2-24-13(23)11(12)22/h4-23H,1-3H2

InChI Key

RBNRMSRJWILJMU-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

O-glycosyl compound
Disaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

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
Water Solubility	545 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.6	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.86 m³·mol⁻¹	ChemAxon
Polarizability	38.39 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ued-3439000000-aed16319efe539ffb229	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-07vj-3364439000-6b5bbb8908e9accd3f4d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03ea-3947600000-d42ccfc5bdd10963c098	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-1922000000-e648b2bffbfebf0a7440	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-7910000000-4393406b808b897d2583	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-1921800000-8eeebbdede46addac60f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053u-9814000000-9d345da519d01c23d2d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9411000000-8d278c8c350e07c1b47b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-015a-0849400000-14725bf55ab4578b32f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fsi-0942000000-72a5e452856b45e73dcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyi-3910000000-863c84e70f0e786f0fb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0972400000-6bb9a1b85ce56c45b2e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-4910000000-1546bf8d4fcfcec9c05d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ke-7910000000-f5ae28f252bdf8d4ac87	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0038859

FooDB ID

FDB018298

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058187

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

167935

PubChem Compound ID

131752478

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose (CHEM032201)

Structure for CHEM032201: beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose