Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:36:29 UTC |
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Update Date | 2022-03-07 02:56:07 UTC |
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HMDB ID | HMDB0039225 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Stearyl citrate |
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Description | 2-Stearyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 2-Stearyl citrate. |
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Structure | CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(O)=O)CC(O)=O InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)24(30,19-21(25)26)20-22(27)28/h30H,2-20H2,1H3,(H,25,26)(H,27,28) |
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Synonyms | Value | Source |
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2-Stearyl citric acid | Generator | 3-Hydroxy-3-[(octadecyloxy)carbonyl]pentanedioate | HMDB |
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Chemical Formula | C24H44O7 |
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Average Molecular Weight | 444.602 |
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Monoisotopic Molecular Weight | 444.308703762 |
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IUPAC Name | 3-hydroxy-3-[(octadecyloxy)carbonyl]pentanedioic acid |
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Traditional Name | 3-hydroxy-3-[(octadecyloxy)carbonyl]pentanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(O)=O)CC(O)=O |
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InChI Identifier | InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-23(29)24(30,19-21(25)26)20-22(27)28/h30H,2-20H2,1H3,(H,25,26)(H,27,28) |
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InChI Key | QILIJDWPBISFBO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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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 | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Tertiary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 80.4 - 80.9 °C | 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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2-Stearyl citrate,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C | 3333.6 | Semi standard non polar | 33892256 | 2-Stearyl citrate,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C | 3381.1 | Semi standard non polar | 33892256 | 2-Stearyl citrate,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3320.1 | Semi standard non polar | 33892256 | 2-Stearyl citrate,2TMS,isomer #2 | CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C | 3352.3 | Semi standard non polar | 33892256 | 2-Stearyl citrate,3TMS,isomer #1 | CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 3388.7 | Semi standard non polar | 33892256 | 2-Stearyl citrate,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C | 3575.2 | Semi standard non polar | 33892256 | 2-Stearyl citrate,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C | 3622.9 | Semi standard non polar | 33892256 | 2-Stearyl citrate,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3819.8 | Semi standard non polar | 33892256 | 2-Stearyl citrate,2TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCOC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C | 3849.3 | Semi standard non polar | 33892256 | 2-Stearyl citrate,3TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4083.3 | Semi 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 - 2-Stearyl citrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-1920000000-8b6ad3483127da3ab7d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Stearyl citrate GC-MS (3 TMS) - 70eV, Positive | splash10-03di-3229002000-f6ad012c11bbd9830146 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Stearyl citrate 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 - 2-Stearyl citrate 10V, Positive-QTOF | splash10-002b-0226900000-5d6331322ef7deb88fac | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 20V, Positive-QTOF | splash10-0w2i-7459100000-d35984376f72b26fc169 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 40V, Positive-QTOF | splash10-002n-3920000000-8ac9e689cab5b4db6ffe | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 10V, Negative-QTOF | splash10-0007-0409400000-9dc71348efaba1db4b73 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 20V, Negative-QTOF | splash10-0537-3904100000-81ed62cc97c9d6242ba6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 40V, Negative-QTOF | splash10-0pb9-7910000000-44ab6631cda37a47cd7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 10V, Positive-QTOF | splash10-0002-0100900000-b548f088820869fa5f60 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 20V, Positive-QTOF | splash10-0fi1-1492600000-43d1f13e5ed6d4ca85f4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 40V, Positive-QTOF | splash10-0535-9400000000-85342436f5db90b4a4f7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 10V, Negative-QTOF | splash10-004i-0301900000-0e388d99635ed925bedf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 20V, Negative-QTOF | splash10-0f6w-0905200000-2713415d5aa17516beee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Stearyl citrate 40V, Negative-QTOF | splash10-0kai-5901000000-c4fd42d631366e7ba9d4 | 2021-09-24 | 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 | FDB018757 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 30777336 |
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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 | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 71587497 |
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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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