Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:25:43 UTC |
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Update Date | 2022-03-07 02:54:09 UTC |
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HMDB ID | HMDB0034554 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | CC(NC(=O)C(N)CC(O)=O)NC(=O)N(C)C(C)(C)C 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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Synonyms | Value | Source |
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3-Amino-3-({1-[N-tert-butyl-N-methyl-(C-hydroxycarbonimidoyl)amino]ethyl}-C-hydroxycarbonimidoyl)propanoate | HMDB | Curvacin a | HMDB | Sakacin a | MeSH |
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Chemical Formula | C12H24N4O4 |
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Average Molecular Weight | 288.3434 |
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Monoisotopic Molecular Weight | 288.179755276 |
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IUPAC Name | 3-amino-3-[(1-{[tert-butyl(methyl)carbamoyl]amino}ethyl)carbamoyl]propanoic acid |
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Traditional Name | 3-amino-3-[(1-{[tert-butyl(methyl)carbamoyl]amino}ethyl)carbamoyl]propanoic acid |
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CAS Registry Number | 145266-47-3 |
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SMILES | CC(NC(=O)C(N)CC(O)=O)NC(=O)N(C)C(C)(C)C |
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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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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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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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Sakacin A,1TMS,isomer #1 | CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2314.1 | Semi standard non polar | 33892256 | Sakacin A,1TMS,isomer #2 | CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2343.6 | Semi standard non polar | 33892256 | Sakacin A,1TMS,isomer #3 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C | 2292.5 | Semi standard non polar | 33892256 | Sakacin A,1TMS,isomer #4 | CC(NC(=O)C(N)CC(=O)O)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2251.0 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #1 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2349.3 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #1 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2250.0 | Standard non polar | 33892256 | Sakacin A,2TMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2276.3 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2283.5 | Standard non polar | 33892256 | Sakacin A,2TMS,isomer #3 | CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2258.3 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #3 | CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2263.3 | Standard non polar | 33892256 | Sakacin A,2TMS,isomer #4 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C | 2356.4 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #4 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C | 2304.3 | Standard non polar | 33892256 | Sakacin A,2TMS,isomer #5 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2484.2 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #5 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2374.6 | Standard non polar | 33892256 | Sakacin A,2TMS,isomer #6 | CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2292.4 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #6 | CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2307.2 | Standard non polar | 33892256 | Sakacin A,2TMS,isomer #7 | CC(N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2240.1 | Semi standard non polar | 33892256 | Sakacin A,2TMS,isomer #7 | CC(N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2329.6 | Standard non polar | 33892256 | Sakacin A,3TMS,isomer #1 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C | 2332.4 | Semi standard non polar | 33892256 | Sakacin A,3TMS,isomer #1 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C | 2310.0 | Standard non polar | 33892256 | Sakacin A,3TMS,isomer #2 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2469.1 | Semi standard non polar | 33892256 | Sakacin A,3TMS,isomer #2 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)N(C)C(C)(C)C | 2371.2 | Standard non polar | 33892256 | Sakacin A,3TMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2301.7 | Semi standard non polar | 33892256 | Sakacin A,3TMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2303.4 | Standard non polar | 33892256 | Sakacin A,3TMS,isomer #4 | CC(N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2254.7 | Semi standard non polar | 33892256 | Sakacin A,3TMS,isomer #4 | CC(N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2363.0 | Standard non polar | 33892256 | Sakacin A,3TMS,isomer #5 | CC(N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2311.5 | Semi standard non polar | 33892256 | Sakacin A,3TMS,isomer #5 | CC(N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2388.6 | Standard non polar | 33892256 | Sakacin A,3TMS,isomer #6 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2485.9 | Semi standard non polar | 33892256 | Sakacin A,3TMS,isomer #6 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2418.2 | Standard non polar | 33892256 | Sakacin A,3TMS,isomer #7 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2447.0 | Semi standard non polar | 33892256 | Sakacin A,3TMS,isomer #7 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2430.6 | Standard non polar | 33892256 | Sakacin A,4TMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2334.7 | Semi standard non polar | 33892256 | Sakacin A,4TMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2414.2 | Standard non polar | 33892256 | Sakacin A,4TMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2493.1 | Semi standard non polar | 33892256 | Sakacin A,4TMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C | 2438.0 | Standard non polar | 33892256 | Sakacin A,4TMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2445.7 | Semi standard non polar | 33892256 | Sakacin A,4TMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2442.4 | Standard non polar | 33892256 | Sakacin A,4TMS,isomer #4 | CC(N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2472.7 | Semi standard non polar | 33892256 | Sakacin A,4TMS,isomer #4 | CC(N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2512.1 | Standard non polar | 33892256 | Sakacin A,5TMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2496.5 | Semi standard non polar | 33892256 | Sakacin A,5TMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C | 2544.0 | Standard non polar | 33892256 | Sakacin A,1TBDMS,isomer #1 | CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 2556.1 | Semi standard non polar | 33892256 | Sakacin A,1TBDMS,isomer #2 | CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 2565.6 | Semi standard non polar | 33892256 | Sakacin A,1TBDMS,isomer #3 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C | 2563.4 | Semi standard non polar | 33892256 | Sakacin A,1TBDMS,isomer #4 | CC(NC(=O)C(N)CC(=O)O)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2502.9 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #1 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 2802.3 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #1 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 2628.4 | Standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2778.4 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2665.3 | Standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #3 | CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2734.6 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #3 | CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2648.3 | Standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #4 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2843.3 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #4 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2657.3 | Standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #5 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 2910.8 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #5 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 2713.9 | Standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #6 | CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2781.5 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #6 | CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2662.4 | Standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #7 | CC(N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2720.7 | Semi standard non polar | 33892256 | Sakacin A,2TBDMS,isomer #7 | CC(N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2679.9 | Standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #1 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3048.4 | Semi standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #1 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2843.4 | Standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #2 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 3157.5 | Semi standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #2 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)N(C)C(C)(C)C | 2900.0 | Standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2995.7 | Semi standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2834.7 | Standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #4 | CC(N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2932.1 | Semi standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #4 | CC(N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2890.9 | Standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #5 | CC(N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2992.8 | Semi standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #5 | CC(N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2893.6 | Standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #6 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3171.1 | Semi standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #6 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2911.2 | Standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #7 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3114.1 | Semi standard non polar | 33892256 | Sakacin A,3TBDMS,isomer #7 | CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2920.7 | Standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3184.8 | Semi standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3082.6 | Standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3377.0 | Semi standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #2 | CC(NC(=O)N(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3112.1 | Standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3329.2 | Semi standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #3 | CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3115.2 | Standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #4 | CC(N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3353.7 | Semi standard non polar | 33892256 | Sakacin A,4TBDMS,isomer #4 | CC(N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3151.6 | Standard non polar | 33892256 | Sakacin A,5TBDMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3549.3 | Semi standard non polar | 33892256 | Sakacin A,5TBDMS,isomer #1 | CC(N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)N(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3359.7 | Standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Sakacin A GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-9210000000-d4b5ed693eafa45dcc0a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sakacin A GC-MS (1 TMS) - 70eV, Positive | splash10-03di-6912000000-c3f7131a171a9ab0f3f7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sakacin A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sakacin A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 10V, Negative-QTOF | splash10-000i-3590000000-818e3845f81eb8d84421 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 20V, Negative-QTOF | splash10-000i-6690000000-c54159e2f1cdb4adb616 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 40V, Negative-QTOF | splash10-000i-9400000000-2063333297871d85f016 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 10V, Negative-QTOF | splash10-00kr-0390000000-b15b3f654ebf8729db97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 20V, Negative-QTOF | splash10-059i-6920000000-92d6cba34798ffd63e6f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 40V, Negative-QTOF | splash10-01p9-9500000000-f5d99efedd5aa08b1d3e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 10V, Positive-QTOF | splash10-00dr-4950000000-eaea8446b666bd6a5c73 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 20V, Positive-QTOF | splash10-00dr-8900000000-121236b21064e71e51d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 40V, Positive-QTOF | splash10-000i-9100000000-60d09b4be69e3779e5c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 10V, Positive-QTOF | splash10-05a9-0690000000-02c61e092e844d215a87 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 20V, Positive-QTOF | splash10-0ab9-2890000000-3ec43f809a089768bb68 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sakacin A 40V, Positive-QTOF | splash10-0bti-9600000000-17de3e8fbd62eb0a1e21 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB013063 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 338725 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Sakacin |
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METLIN ID | Not Available |
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PubChem Compound | 382302 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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