ContaminantDB: Dermatan

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:20:12 UTC

Update Date

2016-11-09 01:21:13 UTC

Accession Number

CHEM034924

Identification

Common Name

Dermatan

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylate	Generator
3-Ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulphooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylate	Generator
3-Ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulphooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylic acid	Generator
b-Heparin	HMDB
beta-Heparin	HMDB
Chondroitin sulfate b	HMDB
Chondroitin sulfate type b	HMDB
Chondroitin sulphate b	HMDB
Chondroitin sulphate type b	HMDB
Chondroitinsulfuric acid b	HMDB
Chondroitinsulfuric acid type b	HMDB
Dermatan 4-sulfate	HMDB
Dermatan 4-sulphate	HMDB
Dermatan hydrogen sulfate	HMDB
Dermatan hydrogen sulphate	HMDB
Dermatan sulfate	HMDB
Dermatan sulphate	HMDB
Desmin 370	HMDB
DS 435	HMDB
MF 701	HMDB

Chemical Formula

(C₁₆H₂₄NO₁₄S)nC₂H₆

Average Molecular Mass

Not Available

Monoisotopic Mass

Not Available

CAS Registry Number

24967-94-0

IUPAC Name

6-({[3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl]oxy}methyl)-3-ethyl-4,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-({[3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl]oxy}methyl)-3-ethyl-4,5-dihydroxyoxane-2-carboxylic acid

SMILES

Not Available

InChI Identifier

InChI=1S/C18H31NO14S/c1-4-8-12(22)13(23)10(31-14(8)17(24)25)6-30-16-11(19-7(2)21)18(29-3)32-9(5-20)15(16)33-34(26,27)28/h8-16,18,20,22-23H,4-6H2,1-3H3,(H,19,21)(H,24,25)(H,26,27,28)/p-1/t8-,9+,10+,11+,12-,13-,14+,15-,16+,18+/m0/s1

InChI Key

DYTJJIPHSVVNGF-IPUVJUKZSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Monosaccharide sulfate
Monosaccharide
Oxane
Pyran
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
Primary alcohol
Organopnictogen compound
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	23 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	227.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.9 m³·mol⁻¹	ChemAxon
Polarizability	48.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	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	splash10-0uxr-1200690000-86c93cd9a906d1d39896	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zn9-1011920000-13d3c57b32ed928f350d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9210000000-111e8c5a8d3ad36c843e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-1202940000-559e7875e0ef9863af9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06r2-9547600000-3823d48df58b52c887ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-3dd9cd300bcc06b8fee8	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

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

72682693

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

Dermatan (CHEM034924)

Structure for CHEM034924: Dermatan