ContaminantDB: 2-O-(beta-L-Arabinopyranosyl)-myoinositol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:29:03 UTC

Update Date

2016-11-09 01:18:07 UTC

Accession Number

CHEM025583

Identification

Common Name

2-O-(beta-L-Arabinopyranosyl)-myoinositol

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-(b-L-Arabinopyranosyl)-myoinositol	Generator
2-O-(Β-L-arabinopyranosyl)-myoinositol	Generator

Chemical Formula

C₁₁H₂₀O₁₀

Average Molecular Mass

312.271 g/mol

Monoisotopic Mass

312.106 g/mol

CAS Registry Number

Not Available

IUPAC Name

(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

Traditional Name

(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

SMILES

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

InChI Identifier

InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1

InChI Key

ZTUXXEBTGKCWOB-WUIKSKAOSA-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
Cyclohexanol
Oxane
Monosaccharide
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
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	468 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-4.9	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.23 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	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	splash10-01q9-0933000000-78e03822ade42deed47a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-94de1c8514fd5d516020	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-2900000000-87c45ba297f5e89e35f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-2957000000-915bdf6cdfe6c0166054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1910000000-2a8d5bb952851cc0fbd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9600000000-1df4f971333ec3f07880	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0149000000-addfd2640d690639249d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-5900000000-22e5c1d5259a092297be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kg-9610000000-decf23d81e4e1e491854	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0679000000-fe9ac951fb8cdb3322b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0btd-9740000000-3e8e2413d23224b63d1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-d826041e240a34f0b522	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

HMDB0302392

FooDB ID

FDB004401

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

Not Available

Chemspider ID

18642808

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

2-O-(beta-L-Arabinopyranosyl)-myoinositol (CHEM025583)

Structure for CHEM025583: 2-O-(beta-L-Arabinopyranosyl)-myoinositol