Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-03-16 03:44:16 UTC |
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Update Date | 2022-03-07 03:17:53 UTC |
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HMDB ID | HMDB0062332 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Docosahexaenoyl GABA |
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Description | 4-{[(7Z,16Z,19Z)-1-hydroxydocosa-4,7,10,13,16,19-hexaen-1-ylidene]amino}butanoic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 4-{[(7Z,16Z,19Z)-1-hydroxydocosa-4,7,10,13,16,19-hexaen-1-ylidene]amino}butanoic acid is a very strong basic compound (based on its pKa). |
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Structure | [H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])CCC(O)=NCCCC(O)=O InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18? |
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Synonyms | Value | Source |
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4-{[(7Z,16Z,19Z)-1-hydroxydocosa-4,7,10,13,16,19-hexaen-1-ylidene]amino}butanoate | Generator |
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Chemical Formula | C26H39NO3 |
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Average Molecular Weight | 413.602 |
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Monoisotopic Molecular Weight | 413.29299412 |
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IUPAC Name | 4-{[(7Z,10Z,13Z,16Z,19Z)-1-hydroxydocosa-4,7,10,13,16,19-hexaen-1-ylidene]amino}butanoic acid |
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Traditional Name | 4-{[(7Z,10Z,13Z,16Z,19Z)-1-hydroxydocosa-4,7,10,13,16,19-hexaen-1-ylidene]amino}butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])CCC(O)=NCCCC(O)=O |
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InChI Identifier | InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18? |
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InChI Key | HZMSBMNSIHSLPJ-ZPWIVGABSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. |
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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 | Gamma amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma amino acid or derivatives
- Straight chain fatty acid
- Fatty acyl
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic oxygen 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 | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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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 | 0.00038 g/l | ALOGPS | LogP | 6.56 | ALOGPS |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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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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N-Docosahexaenoyl GABA,1TMS,isomer #1 | CC/C=C\C/C=C\CC=CCC=CC/C=C\CC=CCCC(=NCCCC(=O)O)O[Si](C)(C)C | 3374.5 | Semi standard non polar | 33892256 | N-Docosahexaenoyl GABA,1TMS,isomer #2 | CC/C=C\C/C=C\CC=CCC=CC/C=C\CC=CCCC(O)=NCCCC(=O)O[Si](C)(C)C | 3322.8 | Semi standard non polar | 33892256 | N-Docosahexaenoyl GABA,2TMS,isomer #1 | CC/C=C\C/C=C\CC=CCC=CC/C=C\CC=CCCC(=NCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3236.7 | Semi standard non polar | 33892256 | N-Docosahexaenoyl GABA,1TBDMS,isomer #1 | CC/C=C\C/C=C\CC=CCC=CC/C=C\CC=CCCC(=NCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3606.2 | Semi standard non polar | 33892256 | N-Docosahexaenoyl GABA,1TBDMS,isomer #2 | CC/C=C\C/C=C\CC=CCC=CC/C=C\CC=CCCC(O)=NCCCC(=O)O[Si](C)(C)C(C)(C)C | 3572.9 | Semi standard non polar | 33892256 | N-Docosahexaenoyl GABA,2TBDMS,isomer #1 | CC/C=C\C/C=C\CC=CCC=CC/C=C\CC=CCCC(=NCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3728.3 | Semi standard non polar | 33892256 |
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