Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-08-14 17:04:10 UTC |
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Update Date | 2021-09-14 15:47:32 UTC |
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HMDB ID | HMDB0006878 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-Acetyldihydrolipoamide-E |
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Description | S-Acetyldihydrolipoamide-E belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, S-acetyldihydrolipoamide-e is considered to be a fatty amide. Based on a literature review very few articles have been published on S-Acetyldihydrolipoamide-E. |
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Structure | InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13) |
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Synonyms | Value | Source |
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8-S-Acetyldihydrolipoamide | ChEBI | Dihydrolipoyllysine-residue acetyltransferase]S-acetyldihydrolipoyllysine | HMDB |
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Chemical Formula | C10H19NO2S2 |
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Average Molecular Weight | 249.393 |
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Monoisotopic Molecular Weight | 249.085720237 |
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IUPAC Name | 8-(acetylsulfanyl)-6-sulfanyloctanamide |
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Traditional Name | 8-S-acetyldihydrolipoamide |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)SCCC(S)CCCCC(N)=O |
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InChI Identifier | InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13) |
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InChI Key | WXCOTNFMLYTGPZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. |
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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 amides |
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Direct Parent | Fatty amides |
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Alternative Parents | |
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Substituents | - Fatty amide
- Carboxamide group
- Primary carboxylic acid amide
- Thiocarboxylic acid ester
- Carbothioic s-ester
- Sulfenyl compound
- Thiocarboxylic acid or derivatives
- Alkylthiol
- Carboxylic acid derivative
- Carbonyl group
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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S-Acetyldihydrolipoamide-E,1TMS,isomer #1 | CC(=O)SCCC(CCCCC(N)=O)S[Si](C)(C)C | 2263.6 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TMS,isomer #1 | CC(=O)SCCC(CCCCC(N)=O)S[Si](C)(C)C | 2177.4 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TMS,isomer #1 | CC(=O)SCCC(CCCCC(N)=O)S[Si](C)(C)C | 3555.2 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,1TMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N[Si](C)(C)C | 2241.1 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N[Si](C)(C)C | 2121.0 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N[Si](C)(C)C | 2964.4 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,2TMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N[Si](C)(C)C)S[Si](C)(C)C | 2345.6 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N[Si](C)(C)C)S[Si](C)(C)C | 2351.5 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N[Si](C)(C)C)S[Si](C)(C)C | 2871.1 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,2TMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C | 2307.3 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C | 2239.3 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C | 2896.2 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,3TMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C | 2442.1 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,3TMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C | 2448.2 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,3TMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C | 2635.3 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,1TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(N)=O)S[Si](C)(C)C(C)(C)C | 2516.0 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(N)=O)S[Si](C)(C)C(C)(C)C | 2416.6 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(N)=O)S[Si](C)(C)C(C)(C)C | 3541.4 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,1TBDMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N[Si](C)(C)C(C)(C)C | 2477.7 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TBDMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N[Si](C)(C)C(C)(C)C | 2340.0 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,1TBDMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N[Si](C)(C)C(C)(C)C | 3038.3 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,2TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 2837.7 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 2735.8 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 2916.1 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,2TBDMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2796.6 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TBDMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2646.9 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,2TBDMS,isomer #2 | CC(=O)SCCC(S)CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2992.7 | Standard polar | 33892256 | S-Acetyldihydrolipoamide-E,3TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 3151.8 | Semi standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,3TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 2995.9 | Standard non polar | 33892256 | S-Acetyldihydrolipoamide-E,3TBDMS,isomer #1 | CC(=O)SCCC(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C | 2860.8 | Standard polar | 33892256 |
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