Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2022-09-09 19:32:26 UTC |
---|
Update Date | 2022-09-22 18:35:05 UTC |
---|
HMDB ID | HMDB0341180 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | N-Acetylneuraminic acid methyl ester 1 |
---|
Description | N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid belongs to the class of organic compounds known as n-acylneuraminic acids and derivatives. These are neuraminic acids (or derivatives thereof) carrying an N-acyl substituent. N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid is a moderately basic compound (based on its pKa). |
---|
Structure | COC(=O)C1(O)CC(O)C(N=C(C)O)C(O1)C(O)C(O)CO InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15) |
---|
Synonyms | Value | Source |
---|
N-[4,6-Dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidate | Generator |
|
---|
Chemical Formula | C12H21NO9 |
---|
Average Molecular Weight | 323.298 |
---|
Monoisotopic Molecular Weight | 323.12163126 |
---|
IUPAC Name | N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid |
---|
Traditional Name | N-[4,6-dihydroxy-6-(methoxycarbonyl)-2-(1,2,3-trihydroxypropyl)oxan-3-yl]ethanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1(O)CC(O)C(N=C(C)O)C(O1)C(O)C(O)CO |
---|
InChI Identifier | InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15) |
---|
InChI Key | BKZQMWNJESHHSA-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as n-acylneuraminic acids and derivatives. These are neuraminic acids (or derivatives thereof) carrying an N-acyl substituent. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | N-acylneuraminic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - N-acylneuraminic acid or derivatives
- C-glucuronide
- C-glycosyl compound
- Glycosyl compound
- Pyran
- Oxane
- Acetamide
- Methyl ester
- Carboxamide group
- Carboxylic acid ester
- Hemiacetal
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Organonitrogen compound
- Primary alcohol
- Carbonyl group
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available |
---|
Spectra |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylneuraminic acid methyl ester 1 10V, Positive-QTOF | splash10-0c00-1079000000-794c28d7e3a6b9dd764b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylneuraminic acid methyl ester 1 20V, Positive-QTOF | splash10-03di-7092000000-9c08b1482a236346495f | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylneuraminic acid methyl ester 1 40V, Positive-QTOF | splash10-03di-9230000000-3941876a9542240123f3 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylneuraminic acid methyl ester 1 10V, Negative-QTOF | splash10-01po-3492000000-2a2d20cb09cb5d4a009a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylneuraminic acid methyl ester 1 20V, Negative-QTOF | splash10-0udi-3910000000-d6e34aa22795b31e70f4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Acetylneuraminic acid methyl ester 1 40V, Negative-QTOF | splash10-0a4i-9400000000-ddfb623ed7bb1b8ef267 | 2019-02-23 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 3383006 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]
|
---|