| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:33:51 UTC |
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| Update Date | 2020-05-11 20:55:05 UTC |
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| BMDB ID | BMDB0000629 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Chondroitin |
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| Description | Chondroitin 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. Chondroitin is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Phosphoadenosine phosphosulfate and chondroitin can be converted into adenosine 3',5'-diphosphate and chondroitin 4-sulfate; which is catalyzed by the enzyme carbohydrate sulfotransferase 11. In cattle, chondroitin is involved in the metabolic pathway called the sulfate/sulfite metabolism pathway. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid | HMDB | | 4-Deoxy-L-threo-hex-4-enopyranosyluronic acid-(1,3)-N-acetyl-D-galactosamine | HMDB | | Chondroitin disaccharide | HMDB | | Chondroitin-D-glucuronate | HMDB | | Unsaturated chondroitin disaccharide | HMDB |
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| Chemical Formula | C14H21NO11 |
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| Average Molecular Weight | 379.3166 |
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| Monoisotopic Molecular Weight | 379.111460519 |
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| IUPAC Name | (3R,4R)-2-{[(2R,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
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| Traditional Name | (4R,5R)-6-{[(2R,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid |
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| CAS Registry Number | 9007-27-6 |
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| SMILES | CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC1OC(=C[C@@H](O)[C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7-,8+,9-,10+,11-,13-,14?/m1/s1 |
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| InChI Key | DLGJWSVWTWEWBJ-HGGSSLSASA-N |
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| Chemical Taxonomy |
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| 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. |
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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 | Acylaminosugars |
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| Alternative Parents | |
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| Substituents | - Acylaminosugar
- N-acyl-alpha-hexosamine
- Disaccharide
- Oxane
- Acetamide
- Carboxamide group
- Hemiacetal
- Secondary carboxylic acid amide
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organopnictogen compound
- Primary alcohol
- 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 | |
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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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