| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:33:59 UTC |
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| Update Date | 2020-05-11 20:56:44 UTC |
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| BMDB ID | BMDB0000632 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Dermatan |
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| Description | 3-ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylic acid 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. Based on a literature review very few articles have been published on 3-ethyl-4,5-dihydroxy-6-[({3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl}oxy)methyl]oxane-2-carboxylic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 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 |
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| Chemical Formula | C18H31NO14S |
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| Average Molecular Weight | 517.5 |
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| Monoisotopic Molecular Weight | 517.146525856 |
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| IUPAC Name | 6-({[3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl]oxy}methyl)-3-ethyl-4,5-dihydroxyoxane-2-carboxylic acid |
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| Traditional Name | 6-({[3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfooxy)oxan-4-yl]oxy}methyl)-3-ethyl-4,5-dihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | 24967-94-0 |
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| SMILES | CCC1C(O)C(O)C(COC2C(NC(C)=O)C(OC)OC(CO)C2OS(O)(=O)=O)OC1C(O)=O |
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| 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) |
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| InChI Key | DYTJJIPHSVVNGF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | N-acyl-alpha-hexosamines |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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