| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:36:43 UTC |
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| Update Date | 2020-04-22 15:05:21 UTC |
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| BMDB ID | BMDB0000796 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | N-Acetyl-4-O-acetylneuraminic acid |
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| Description | N-Acetyl-4-O-acetylneuraminic acid belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. N-Acetyl-4-O-acetylneuraminic acid is a moderately basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| N-Acetyl-4-O-acetylneuraminate | Generator | | (2S,4S,5R,6R)-4-(Acetyloxy)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate | Generator |
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| Chemical Formula | C13H21NO10 |
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| Average Molecular Weight | 351.308 |
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| Monoisotopic Molecular Weight | 351.11654588 |
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| IUPAC Name | (2S,4S,5R,6R)-4-(acetyloxy)-2-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
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| Traditional Name | neu4,5ac2 |
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| CAS Registry Number | Not Available |
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| SMILES | [H]C(O)(CO)[C@@]([H])(O)[C@]1([H])O[C@@](O)(C[C@]([H])(OC(C)=O)[C@@]1([H])N=C(C)O)C(O)=O |
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| InChI Identifier | InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7?,8-,9+,10+,11+,13-/m0/s1 |
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| InChI Key | LVBIMVQYUKOENY-QLEAHAHXSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. |
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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 | Neuraminic acids |
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| Alternative Parents | |
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| Substituents | - Neuraminic acid
- C-glucuronide
- C-glycosyl compound
- Glycosyl compound
- Alpha-hydroxy acid
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Pyran
- Oxane
- Carboxylic acid ester
- Hemiacetal
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Alcohol
- Primary alcohol
- Organonitrogen compound
- Organic nitrogen 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 | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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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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| Synthesis Reference | Ogura, Haruo; Furuhata, Kimio; Sato, Shingo; Anazawa, Katsuko; Shidori, Yoshiyasu; Ito, Masayoshi. A process for preparation of N-acetyl-4-O-acetylneuraminic acid, a ganglioside intermediate. Jpn. Kokai Tokkyo Koho (1988), 7 pp. CODEN: JKXXAF JP 63044587 A 19880225 Showa. CAN 109:110857 AN 1988:510857 |
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