ContaminantDB: beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-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 03:12:48 UTC

Update Date

2016-11-09 01:19:25 UTC

Accession Number

CHEM032202

Identification

Common Name

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

Class

Small Molecule

Description

beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose is found in fruits. beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-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->5)-L-arabinose	Generator
Β-D-xylopyranosyl-(1->5)-α-L-arabinofuranosyl-(1->5)-L-arabinose	Generator
2,2-Dimethyl-1,3-thiazolidine	HMDB
2,2-Dimethyl-thiazolidine	HMDB
2,2-Dimethylthiazolidine	HMDB
P-(dimethylamino)Benzohydrazide	HMDB

Chemical Formula

C₁₅H₂₆O₁₃

Average Molecular Mass

414.359 g/mol

Monoisotopic Mass

414.137 g/mol

CAS Registry Number

79403-08-0

IUPAC Name

2-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]oxolan-2-yl}methoxy)oxane-3,4,5-triol

Traditional Name

2-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]oxolan-2-yl}methoxy)oxane-3,4,5-triol

SMILES

OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

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

InChI Key

ILEPOIYJHJQWCK-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	444 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.6	ChemAxon
logS	0.03	ALOGPS
pKa (Strongest Acidic)	11.22	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	6	ChemAxon
Refractivity	82.86 m³·mol⁻¹	ChemAxon
Polarizability	38.92 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7k-2349000000-3177a3ee3f6caae5da8d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-02t9-2265219000-e5858c185f36924c388a	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, Positive	splash10-015a-0449300000-aae0af464b715932c9bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0941000000-6d8ae7c1ba698fba5792	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ls-4921000000-017db4e2a1cac5470f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03ea-3943500000-8149f3e0207703233b21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01qa-1941000000-c498308dfabe75837fc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9810000000-d5face120c97f866023a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-1019200000-e921c512fcba1cfb1de4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053u-9511000000-5b0c536eb4d5c0081039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9401000000-9cde6e6ec53a90c711d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-0393600000-d8acab273ffcf10a741e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-1593100000-887457a671f87a16160d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7910000000-21c885148b95ba0ff1de	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

HMDB0038860

FooDB ID

FDB018299

Phenol Explorer ID

Not Available

KNApSAcK ID

C00058203

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

173286

PubChem Compound ID

131752479

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->5)-L-arabinose (CHEM032202)

Structure for CHEM032202: beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose