Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:39:59 UTC |
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Update date | 2015-07-21 06:58:00 UTC |
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Primary ID | FDB024108 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | S-Glutaryldihydrolipoamide |
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Description | S-Glutaryldihydrolipoamide belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. S-Glutaryldihydrolipoamide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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S-Glutaryldihydrolipoamide-e | ChEBI | S-Glutaryldihydrolipoamide | ChEBI |
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Predicted Properties | |
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Chemical Formula | C13H23NO4S2 |
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IUPAC name | 5-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-5-oxopentanoic acid |
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InChI Identifier | InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17) |
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InChI Key | PWTIHZUSTBSVGF-UHFFFAOYSA-N |
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Isomeric SMILES | NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O |
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Average Molecular Weight | 321.456 |
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Monoisotopic Molecular Weight | 321.106849609 |
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Classification |
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Description | Belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the 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 acids and conjugates |
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Direct Parent | Thia fatty acids |
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Alternative Parents | |
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Substituents | - Thia fatty acid
- Fatty acyl thioester
- Fatty amide
- Carboxamide group
- Primary carboxylic acid amide
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Alkylthiol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Organic oxygen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic oxide
- 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 |
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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-Glutaryldihydrolipoamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-7791000000-b68bad3593386320a328 | Spectrum | Predicted GC-MS | S-Glutaryldihydrolipoamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00g3-9544000000-521d60b1d6fa0b54827a | Spectrum | Predicted GC-MS | S-Glutaryldihydrolipoamide, 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 | splash10-0zmr-0696000000-bb9c1a51f65678d1a4e4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-2983000000-e127f3029c7fea0d554e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0h90-7910000000-8791f0eb31837683d98a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dr-1795000000-bfd2dacff982d5512fee | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-074l-7962000000-3f5acaa7c8f0844fa847 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-b00c6eb123bb26c12040 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-c3f87fa89280148e8550 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-4951000000-443eff6389f4228da31b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-0cffed794cca498df39a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0229000000-d443dc16ce490435318e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kh0-1933000000-766e287d4c5c96cf53d1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kr-9600000000-8985ff43444f3383e590 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10128178 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C06157 |
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Pubchem Compound ID | 11953879 |
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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 | HMDB06832 |
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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-oxoglutarate dehydrogenase, mitochondrial | OGDH | Q02218 | 2-oxoglutarate dehydrogenase-like, mitochondrial | OGDHL | Q9ULD0 | Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial | DLST | P36957 |
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Pathways | |
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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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