ContaminantDB: Glucosamine 6-sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:19:37 UTC

Update Date

2016-11-09 01:21:12 UTC

Accession Number

CHEM034914

Identification

Common Name

Glucosamine 6-sulfate

Class

Small Molecule

Description

A 6-O-sulfo-D-glucosamine in which the anomeric centre has beta-configuration.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulfate	ChEBI
2-Amino-2-deoxy-D-glucose 6-sulfate	ChEBI
2-Amino-2-deoxy-D-glucose 6-sulphate	ChEBI
6-O-SulfO-beta-D-glucosamine	ChEBI
beta-D-Glucosamine 6-O-sulfate	ChEBI
D-Glucosamine-6-sulfate	ChEBI
D-Glucosamine-6-sulphate	ChEBI
GLCN-6S	ChEBI
Glucosamine 6-O-sulfate	ChEBI
Glucosamine 6-O-sulphate	ChEBI
Glucosamine 6-sulphate	ChEBI
2-Amino-2-deoxy-b-D-glucopyranose 6-sulfate	Generator
2-Amino-2-deoxy-b-D-glucopyranose 6-sulfuric acid	Generator
2-Amino-2-deoxy-b-D-glucopyranose 6-sulphate	Generator
2-Amino-2-deoxy-b-D-glucopyranose 6-sulphuric acid	Generator
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulfuric acid	Generator
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulphate	Generator
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulphuric acid	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulfate	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulfuric acid	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulphate	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulphuric acid	Generator
2-Amino-2-deoxy-D-glucose 6-sulfuric acid	Generator
2-Amino-2-deoxy-D-glucose 6-sulphuric acid	Generator
6-O-SulfO-b-D-glucosamine	Generator
6-O-SulfO-β-D-glucosamine	Generator
6-O-SulphO-b-D-glucosamine	Generator
6-O-SulphO-beta-D-glucosamine	Generator
6-O-SulphO-β-D-glucosamine	Generator
b-D-Glucosamine 6-O-sulfate	Generator
b-D-Glucosamine 6-O-sulfuric acid	Generator
b-D-Glucosamine 6-O-sulphate	Generator
b-D-Glucosamine 6-O-sulphuric acid	Generator
beta-D-Glucosamine 6-O-sulfuric acid	Generator
beta-D-Glucosamine 6-O-sulphate	Generator
beta-D-Glucosamine 6-O-sulphuric acid	Generator
Β-D-glucosamine 6-O-sulfate	Generator
Β-D-glucosamine 6-O-sulfuric acid	Generator
Β-D-glucosamine 6-O-sulphate	Generator
Β-D-glucosamine 6-O-sulphuric acid	Generator
D-Glucosamine-6-sulfuric acid	Generator
D-Glucosamine-6-sulphuric acid	Generator
Glucosamine 6-O-sulfuric acid	Generator
Glucosamine 6-O-sulphuric acid	Generator
Glucosamine 6-sulfuric acid	Generator
Glucosamine 6-sulphuric acid	Generator
b-D-Glucosamine 6-sulfate	HMDB
b-D-Glucosamine 6-sulfuric acid	HMDB
b-D-Glucosamine 6-sulphate	HMDB
b-D-Glucosamine 6-sulphuric acid	HMDB
beta-D-Glucosamine 6-sulfuric acid	HMDB
beta-D-Glucosamine 6-sulphate	HMDB
beta-D-Glucosamine 6-sulphuric acid	HMDB
Β-D-glucosamine 6-sulfate	HMDB
Β-D-glucosamine 6-sulfuric acid	HMDB
Β-D-glucosamine 6-sulphate	HMDB
Β-D-glucosamine 6-sulphuric acid	HMDB
Glucosamine 6-sulfate	Generator

Chemical Formula

C₆H₁₃NO₈S

Average Molecular Mass

259.234 g/mol

Monoisotopic Mass

259.036 g/mol

CAS Registry Number

91674-26-9

IUPAC Name

{[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid

Traditional Name

glucosamine 6-sulfate

SMILES

N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

InChI Key

MTDHILKWIRSIHB-QZABAPFNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Monosaccharide sulfate
Amino saccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Hemiacetal
1,2-diol
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organonitrogen compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Amine
Organopnictogen compound
Organic oxide
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	129 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.57 m³·mol⁻¹	ChemAxon
Polarizability	22.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-004u-9730000000-70576e4f34730bd11b36	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0h2r-7986600000-5b5175e6891f55edf068	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_7) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-01ox-6970000000-009d2ce27a1136ae6299	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00lr-9400000000-8aa8e83725fd2209af68	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0gz0-3900000000-2fc5556359b0a81414a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03l3-9730000000-18899d8301ceb9f277a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01vo-9000000000-f6d3abd918ff1f282542	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-d6e4a53d78b7aeb01f63	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0229-9200000000-dae70870d5a8ff4487d7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-4690000000-39e1a100bf6242203156	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03l3-9730000000-015caba1d680f2a331f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0230-9200000000-856d105b38cc83c2d916	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-ee43794c6edbd6c96860	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4490000000-cc9089e44d1b4d9eb447	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0390000000-81e2f32b467d86796fcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3910000000-7eba3117f55467e8f550	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0190000000-39f760bc9dbc41c02a70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-7930000000-4464d045ff43e6cc091c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0c0r-9400000000-33a1a2d302a56e55d1b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-2950000000-6d9cab81302970f1e219	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03la-6940000000-c181e63cb661eaf9a55e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-01102593189e8bacc7e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-549c6b338079dc20e087	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9200000000-1ed446aec03069aacf4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vo-9100000000-26a23911c4053ac8c9dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-1690000000-8ee96cfc324aa6667802	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9330000000-7b55e68c175be9b010bf	Spectrum
1D NMR	1H 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum