Bovine Metabolome Database: Showing metabocard for Chondroitin 4,6-disulfate (BMDB0096234)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 17:03:24 UTC

Update Date

2020-04-22 18:56:54 UTC

BMDB ID

BMDB0096234

Secondary Accession Numbers

BMDB96234

Metabolite Identification

Common Name

Chondroitin 4,6-disulfate

Description

Chondroitin 4,6-disulfate, also known as chondroitin e sulphate or chondroitinsulfuric acid e, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review a small amount of articles have been published on Chondroitin 4,6-disulfate.

Structure

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

Synonyms

Value	Source
Chondroitin 4,6-disulfuric acid	Generator
Chondroitin 4,6-disulphate	Generator
Chondroitin 4,6-disulphuric acid	Generator
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulfooxy)-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylate	HMDB
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylate	HMDB
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3R,4R,5R,6R)-2-hydroxy-3-[(1-hydroxyethylidene)amino]-5-(sulphooxy)-6-[(sulphooxy)methyl]oxan-4-yl]oxy}oxane-2-carboxylic acid	HMDB
Chondroitin 4,6-sulfate	HMDB
Chondroitin 4,6-sulphate	HMDB
Chondroitin e sulfate	HMDB
Chondroitin e sulphate	HMDB
Chondroitin sulfate e	HMDB
Chondroitin sulfate type e	HMDB
Chondroitin sulphate e	HMDB
Chondroitin sulphate type e	HMDB
Chondroitin-4,6-sulfate	HMDB
Chondroitin-4,6-sulphate	HMDB
Chondroitinsulfuric acid e	HMDB
Chondroitinsulfuric acid type e	HMDB
Chondroitinsulphuric acid e	HMDB
Chondroitinsulphuric acid type e	HMDB
Chondroitin 4,6-disulfate	HMDB

Chemical Formula

(C₁₄H₂₁NO₁₇S₂)nH₂O

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1

InChI Key

YMRGBHXQASMOMH-MMPMEFKSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Disaccharide sulfate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Sulfate-ester
Sulfuric acid monoester
Pyran
Sulfuric acid ester
Oxane
Alkyl sulfate
Hydroxy acid
Acetamide
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Hemiacetal
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.1	ALOGPS
logS	-1.6	ALOGPS
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0100090000-9e6691c30df57f7f7e98	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0lxt-6701790000-45eb31fcdc09ec18dfd4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000j-9306000000-907157ca3e5ef5a9703b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0001090000-582605201fbeb706b514	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0lzc-3449770000-f8af54efbd658d36dde2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9885320000-e6a613ba1aca81921d3e	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0062462

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111739

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C20907

BioCyc ID

Chondroitin-Sulfate-E

BiGG ID

Not Available

Wikipedia Link

Chondroitin_sulfate

METLIN ID

Not Available

PubChem Compound

101803212

PDB ID

Not Available

ChEBI ID

52562

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Chondroitin 4,6-disulfate (BMDB0096234)

Structure for BMDB0096234 (Chondroitin 4,6-disulfate)