Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-11-30 15:52:36 UTC |
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Update Date | 2022-03-07 02:51:29 UTC |
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HMDB ID | HMDB0013303 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pristanoylglycine |
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Description | Pristanoylglycine is an acylglycine with Pristanoic acid as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine ↔ CoA + N-acylglycine. |
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Structure | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O InChI=1S/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24) |
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Synonyms | Value | Source |
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2-[(1-Hydroxy-2,6,10,14-tetramethylpentadecylidene)amino]acetate | HMDB |
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Chemical Formula | C21H41NO3 |
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Average Molecular Weight | 355.5551 |
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Monoisotopic Molecular Weight | 355.308644183 |
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IUPAC Name | 2-(2,6,10,14-tetramethylpentadecanamido)acetic acid |
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Traditional Name | (2,6,10,14-tetramethylpentadecanamido)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O |
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InChI Identifier | InChI=1S/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24) |
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InChI Key | ILSMDNVBZYGMDG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Carboxamide group
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | |
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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 | |
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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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Pristanoylglycine,1TMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(=O)O[Si](C)(C)C | 2634.8 | Semi standard non polar | 33892256 | Pristanoylglycine,1TMS,isomer #2 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O)[Si](C)(C)C | 2594.9 | Semi standard non polar | 33892256 | Pristanoylglycine,2TMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2592.4 | Semi standard non polar | 33892256 | Pristanoylglycine,2TMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2589.9 | Standard non polar | 33892256 | Pristanoylglycine,2TMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C | 2636.9 | Standard polar | 33892256 | Pristanoylglycine,1TBDMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C | 2854.3 | Semi standard non polar | 33892256 | Pristanoylglycine,1TBDMS,isomer #2 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C | 2814.0 | Semi standard non polar | 33892256 | Pristanoylglycine,2TBDMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3054.3 | Semi standard non polar | 33892256 | Pristanoylglycine,2TBDMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2935.6 | Standard non polar | 33892256 | Pristanoylglycine,2TBDMS,isomer #1 | CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2875.8 | Standard polar | 33892256 |
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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 - Pristanoylglycine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000x-9572000000-f2f153a883504b4d0f3a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pristanoylglycine GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9321100000-23dcce97b4714c879396 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pristanoylglycine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pristanoylglycine 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 - Pristanoylglycine 10V, Positive-QTOF | splash10-0a59-1159000000-15a77b7e90344fca0a59 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Positive-QTOF | splash10-0bu0-9884000000-36e8c186471900199afd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Positive-QTOF | splash10-0a5a-6940000000-d4d82122cb10b2663baa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 10V, Negative-QTOF | splash10-0udi-0009000000-dccb505dd008b521c7c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Negative-QTOF | splash10-0udi-1019000000-2d8139e5f326c32b241f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Negative-QTOF | splash10-05fr-9120000000-689999351359c301f16e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 10V, Positive-QTOF | splash10-0a4i-2159000000-46d6a0155169682975ff | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Positive-QTOF | splash10-004i-9620000000-6960e8a69df4e2f06829 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Positive-QTOF | splash10-0a5a-9200000000-267a45ff5fa0de0bb9d4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 10V, Negative-QTOF | splash10-0udi-0009000000-fff14facd54f6276eb72 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Negative-QTOF | splash10-0udi-7279000000-3e220a3b0158723b3124 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Negative-QTOF | splash10-00di-9020000000-bb1d6d5908df4043e1f6 | 2021-09-25 | Wishart Lab | View Spectrum |
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