ContaminantDB: 3-O-beta-D-Galactopyranosyl-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 03:12:33 UTC

Update Date

2016-11-09 01:19:25 UTC

Accession Number

CHEM032196

Identification

Common Name

3-O-beta-D-Galactopyranosyl-L-arabinose

Class

Small Molecule

Description

A glycosylarabinose consisting of aldehydo-D-arabinose having a beta-D-galactopyranosyl residue at the 3-position.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
3-O-Galactosylarabinose	ChEBI
O(3)-beta-D-Galactopyranosyl-D-arabinose	ChEBI
O(3)-b-D-Galactopyranosyl-D-arabinose	Generator
O(3)-Β-D-galactopyranosyl-D-arabinose	Generator
3-O-b-D-Galactopyranosyl-L-arabinose	Generator
3-O-Β-D-galactopyranosyl-L-arabinose	Generator
3-O-Galactosylarabinose, (L-ara)-isomer	MeSH
Arabinosylgalactose	MeSH
Galactosylarabinose	MeSH
2-Methyl-3-(2-methylphenyl)-4(3H)-quinazolinone	HMDB
2-Methyl-3-(2-methylphenyl)-4-quinazolinone	HMDB
2-Methyl-3-(2-methylphenyl)quinazolin-4(3H)-one	HMDB
2-Methyl-3-(2-methylphenyl)quinazolin-4-one	HMDB
2-Methyl-3-(2-tolyl)quinazol-4-one	HMDB
2-Methyl-3-(O-tolyl)-3,4-dihydro-4-quinazolinone	HMDB
2-Methyl-3-(O-tolyl)-4(3H)-quinazolinone hydrochloride	HMDB
2-Methyl-3-(O-tolyl)-4-quinazolone hydrochloride	HMDB
2-Methyl-3-O--tolyl-4(3H)-quinazolinone	HMDB
2-Methyl-3-O-tolyl-3H-quinazolin-4-one	HMDB
2-Methyl-3-O-tolyl-4 (3H)-chinazolinon	HMDB
2-Methyl-3-O-tolyl-4(3H)-chinazolinon	HMDB
2-Methyl-3-O-tolyl-4(3H)-chinazolone	HMDB
2-Methyl-3-O-tolyl-4(3H)-quinazolinone	HMDB
2-Methyl-3-O-tolyl-4-quinazolone	HMDB
2-Methyl-3-tolyl-4-oxybensdiazine	HMDB
2-Methyl-3-tolylchinazolon-4 hydrochloride	HMDB
3,4-dihydro-2-Methyl-4-oxo-3-O-tolylquinazoline	HMDB
Aqual	HMDB
Cateudyl	HMDB
Citexal	HMDB
Diamthazole dihydrochloride	HMDB
Dormigoa	HMDB
Dormigoa-schlafmittel	HMDB
Dormogen	HMDB
Dormutil	HMDB
Dorsedin	HMDB
Fadormir	HMDB
Holodorm	HMDB
Hyminal	HMDB
Hypocol	HMDB
Hyptor	HMDB
Hyptor base	HMDB
Ipnofil	HMDB
MAOA	HMDB
Melsed	HMDB
Melsedin base	HMDB
Melsomin	HMDB
Mequin	HMDB
Metachalon	HMDB
Metacualona	HMDB
Metakvalon	HMDB
Metaqualon	HMDB
Metaqualone	HMDB
Methachalonum	HMDB
Methaqualon	HMDB
Methaqualone	HMDB
Methaqualone hydrochloride	HMDB
Methaqualoneinone	HMDB
Methaqualonum	HMDB
Methased	HMDB
Methyl-O-tolylquinazolone	HMDB
Methylquinazolone hydrochloride	HMDB
Metolquizolone	HMDB
Mollinox	HMDB
Motolon	HMDB
Mozambin	HMDB
MTQ	HMDB
MTQ Hydrochloride	HMDB
Nethaqualone	HMDB
Nobedorm	HMDB
Noctilene	HMDB
Normi-nox	HMDB
Omnyl	HMDB
Optinoxan	HMDB
Orthonal	HMDB
Ortonal	HMDB
Parminal	HMDB
pro-Dorm	HMDB
Qu.lovin.a.lovin.alude	HMDB
Quaalude	HMDB
Revonal	HMDB
Rorer 148	HMDB
Rorer 714	HMDB
Roulone	HMDB
Rouqualone	HMDB
Sindesvel	HMDB
Somberol	HMDB
Somnafac	HMDB
Somnomed	HMDB
Sonal	HMDB
Sopor	HMDB
Soverin	HMDB
Torinal	HMDB
Tuazole	HMDB
Tuazolone	HMDB

Chemical Formula

C₁₁H₂₀O₁₀

Average Molecular Mass

312.271 g/mol

Monoisotopic Mass

312.106 g/mol

CAS Registry Number

6055-00-1

IUPAC Name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11-/m0/s1

InChI Key

XSXQXHMPBBNYRD-ANYLNHRWSA-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
Oxane
Alpha-hydroxyaldehyde
Secondary alcohol
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aldehyde
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

disaccharide (CHEBI:73916 )

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	612 g/L	ALOGPS
logP	-3	ALOGPS
logP	-4.1	ChemAxon
logS	0.29	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	28.1 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ued-3490000000-6da41c40d63b32d0f2d7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0a4i-1412039000-2e4bee84b845529e3991	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_17) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_18) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_5_15) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("3-O-beta-D-Galactopyranosyl-L-arabinose,3TBDMS,#2" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gx1-0942000000-4cdfc3c9ce51dc8ad85a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0900000000-75b5c8254a3a9abdd855	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-5900000000-c2c9bba8b1c896b1d8cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-3976000000-5d48d27cbb76392ac75a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-1920000000-639ac4bea3e69b7cdbac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9700000000-7149fb1ae3f05b31012f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1319000000-5c4854eafd4d09e0ae90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fu-9553000000-531cb3b4ac907be2cf85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-62f418e8eeab9556f67f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0927000000-935d1be331bb37e43817	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01qa-4900000000-927387d35509066c1725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002k-9300000000-ac8aede71de217875c89	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
1D NMR	1H 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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-3785

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

167842

ChEBI ID

73916

PubChem Compound ID

193417

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1873472

3-O-beta-D-Galactopyranosyl-L-arabinose (CHEM032196)

Structure for CHEM032196: 3-O-beta-D-Galactopyranosyl-L-arabinose