| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:09:24 UTC |
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| Update Date | 2020-04-22 15:13:47 UTC |
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| BMDB ID | BMDB0004381 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | N-Acetylneuraminic acid 9-phosphate |
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| Description | N-Acetylneuraminic acid 9-phosphate belongs to the class of organic compounds known as n-acylneuraminate-9-phosphates. These are neuraminic acids carrying an N-acyl substituent, as well as a phosphate group at the O9-position. N-Acetylneuraminic acid 9-phosphate exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on N-Acetylneuraminic acid 9-phosphate. |
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| Structure | |
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| Synonyms | | Value | Source |
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| N-Acetylneuraminate 9-phosphate | ChEBI | | N-Acetylneuraminic acid 9-phosphoric acid | Generator | | 5-(acetylamino)-3,5-Dideoxy-D-glycero-D-galacto-2-nonulosonic acid 9-(dihydrogen phosphate) | HMDB | | N-Acetyl- 9-(dihydrogen phosphate)-neuraminic acid | HMDB | | N-Acetyl-neuraminic acid-9-phosphate | HMDB |
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| Chemical Formula | C11H20NO12P |
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| Average Molecular Weight | 389.2498 |
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| Monoisotopic Molecular Weight | 389.072311621 |
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| IUPAC Name | (4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid |
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| Traditional Name | (4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-(phosphonooxy)propyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | 37992-17-9 |
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| SMILES | [H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O |
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| InChI Identifier | InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1 |
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| InChI Key | SQMNIXJSBCSNCI-LUWBGTNYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-acylneuraminate-9-phosphates. These are neuraminic acids carrying an N-acyl substituent, as well as a phosphate group at the O9-position. |
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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-acylneuraminate-9-phosphates |
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| Alternative Parents | |
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| Substituents | - N-acylneuraminate-9-phosphate
- Neuraminic acid
- C-glucuronide
- C-glycosyl compound
- Glycosyl compound
- Monoalkyl phosphate
- Alpha-hydroxy acid
- Organic phosphoric acid derivative
- Hydroxy acid
- Oxane
- Phosphoric acid ester
- Alkyl phosphate
- Pyran
- Acetamide
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Hemiacetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Organopnictogen compound
- Organonitrogen compound
- Organic oxide
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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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 | -4.235 | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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