Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:30 UTC |
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Update date | 2018-05-29 01:02:50 UTC |
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Primary ID | FDB013063 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Sakacin A |
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Description | Sakacin A, also known as curvacin a, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Sakacin A. |
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CAS Number | 145266-47-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H24N4O4 |
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IUPAC name | 3-amino-3-[(1-{[tert-butyl(methyl)carbamoyl]amino}ethyl)carbamoyl]propanoic acid |
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InChI Identifier | InChI=1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18) |
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InChI Key | ACQJWVPNGVNRCD-UHFFFAOYSA-N |
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Isomeric SMILES | CC(NC(=O)C(N)CC(O)=O)NC(=O)N(C)C(C)(C)C |
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Average Molecular Weight | 288.3434 |
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Monoisotopic Molecular Weight | 288.179755276 |
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Classification |
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Description | Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Aspartic acid and derivatives |
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Alternative Parents | |
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Substituents | - Aspartic acid or derivatives
- Alpha-amino acid amide
- Branched fatty acid
- Fatty amide
- Fatty acyl
- Fatty acid
- N-acyl-amine
- Carboxamide group
- Amino acid
- Urea
- Secondary carboxylic acid amide
- Carbonic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Sakacin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-9210000000-d4b5ed693eafa45dcc0a | Spectrum | Predicted GC-MS | Sakacin A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-6912000000-c3f7131a171a9ab0f3f7 | Spectrum | Predicted GC-MS | Sakacin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Sakacin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dr-4950000000-eaea8446b666bd6a5c73 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-8900000000-121236b21064e71e51d4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9100000000-60d09b4be69e3779e5c8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-3590000000-818e3845f81eb8d84421 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-6690000000-c54159e2f1cdb4adb616 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9400000000-2063333297871d85f016 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05a9-0690000000-02c61e092e844d215a87 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-2890000000-3ec43f809a089768bb68 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bti-9600000000-17de3e8fbd62eb0a1e21 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-0390000000-b15b3f654ebf8729db97 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-059i-6920000000-92d6cba34798ffd63e6f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01p9-9500000000-f5d99efedd5aa08b1d3e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 338725 |
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ChEMBL ID | CHEMBL1970519 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 382302 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34554 |
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CRC / DFC (Dictionary of Food Compounds) ID | HNL24-W:HOB67-U |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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