Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:40:17 UTC |
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Update date | 2015-07-21 06:58:00 UTC |
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Primary ID | FDB024125 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | S-(2-Methylbutanoyl)-dihydrolipoamide |
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Description | S-(2-Methylbutanoyl)-dihydrolipoamide-E is an intermediate in isoleucine degradation. S-(2-Methylbutanoyl)-dihydrolipoamide is normally conjugated to a lysine residue of the methylpropanoyltransferase enzyme (E stands for enzyme). The structure shown here is the free form. Specifically S-(2-Methylbutanoyl)-dihydrolipoamide-E is the 2-methylbutanoyl thioester of the reduced lipoyllysine residue in dihydrolipoyllysine-residue (2-methylpropanoyl)transferase. [HMDB] |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C13H25NO2S2 |
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IUPAC name | 8-[(2-methylbutanoyl)sulfanyl]-6-sulfanyloctanamide |
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InChI Identifier | InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) |
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InChI Key | UFNCWFSSEGPJNL-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(C)C(=O)SCCC(S)CCCCC(N)=O |
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Average Molecular Weight | 291.473 |
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Monoisotopic Molecular Weight | 291.132670429 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl thioesters |
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Direct Parent | Fatty acyl thioesters |
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Alternative Parents | |
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Substituents | - Fatty acyl thioester
- Fatty amide
- Carboxamide group
- Primary carboxylic acid amide
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Alkylthiol
- Carboxylic acid derivative
- Thiocarboxylic acid or derivatives
- Sulfenyl compound
- Organopnictogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | S-(2-Methylbutanoyl)-dihydrolipoamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9440000000-877a8908188a4b9ebf15 | Spectrum | Predicted GC-MS | S-(2-Methylbutanoyl)-dihydrolipoamide, 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 | splash10-05ox-1590000000-8990b01bec1542bc8685 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a70-6950000000-ec727734be57f42cd429 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9600000000-66cf65ecaa53c1f3c282 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ab9-4590000000-2a509e71418cfb3b6499 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ac3-9680000000-907d9cdccee37b33c93c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-c6f4b7f06ed078762276 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0190000000-64102de5dbea75355e97 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00a6-2940000000-98da17f6a6690d13a787 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059i-9400000000-370f86855cf150dcc798 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-431d68145b7602d0fba0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0avi-1940000000-95224a4cc03836a7327f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-bf3e84c89d49f43b8761 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 389465 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05118 |
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Pubchem Compound ID | 440565 |
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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 | HMDB06869 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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2-oxoisovalerate dehydrogenase subunit beta, mitochondrial | BCKDHB | P21953 | Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial | DBT | P11182 |
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Pathways | Name | SMPDB Link | KEGG Link |
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Valine, Leucine and Isoleucine Degradation | SMP00032 | map00280 |
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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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