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 22:25:49 UTC |
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Update Date | 2022-03-07 02:55:13 UTC |
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HMDB ID | HMDB0037189 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Rhodinyl isobutyrate |
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Description | Rhodinyl isobutyrate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Rhodinyl isobutyrate. |
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Structure | CC(C)C(=O)OCCC(C)CCCC(C)=C InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3 |
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Synonyms | Value | Source |
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Rhodinyl isobutyric acid | Generator | 3,7-Dimethyl-7-octen-1-yl 2-methylpropionate | HMDB | 3,7-Dimethyl-7-octen-1-yl isobutyrate | HMDB | 3,7-Dimethyl-7-octenyl 2-methylpropanoate | HMDB | 3,7-Dimethyloct-7-enyl isobutyrate | HMDB | FEMA 2983 | HMDB | Isobutyric acid, 3,7-dimethyl-7-octenyl ester | HMDB | Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octen-1-yl ester | HMDB | Propanoic acid, 2-methyl-, 3,7-dimethyl-7-octenyl ester | HMDB |
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Chemical Formula | C14H26O2 |
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Average Molecular Weight | 226.355 |
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Monoisotopic Molecular Weight | 226.193280076 |
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IUPAC Name | 3,7-dimethyloct-7-en-1-yl 2-methylpropanoate |
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Traditional Name | 3,7-dimethyloct-7-en-1-yl 2-methylpropanoate |
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CAS Registry Number | 138-23-8 |
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SMILES | CC(C)C(=O)OCCC(C)CCCC(C)=C |
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InChI Identifier | InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3 |
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InChI Key | KHCGLDOOFYZQKU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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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 alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - Rhodinyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-06xx-9600000000-e27618e351dfa63ce0d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Rhodinyl isobutyrate 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 - Rhodinyl isobutyrate 10V, Positive-QTOF | splash10-004i-4590000000-d6d7186309d2642bf85f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 20V, Positive-QTOF | splash10-00dr-9510000000-98a4d0caf1302dc91cd7 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 40V, Positive-QTOF | splash10-0603-9000000000-6370215d68cbab0d5a5a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 10V, Negative-QTOF | splash10-004i-3290000000-c8294369434bd588171b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 20V, Negative-QTOF | splash10-000i-9120000000-23df5ba8c9e40885f5fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 40V, Negative-QTOF | splash10-000i-9200000000-4af78ae38bbdd7a4555e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 10V, Negative-QTOF | splash10-000i-9230000000-9f2fcdbc036766b575e5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 20V, Negative-QTOF | splash10-000i-9000000000-da4a6844f4988fc9124d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 40V, Negative-QTOF | splash10-0079-9200000000-c4306144bc2d722243e2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 10V, Positive-QTOF | splash10-003i-9320000000-932fee4ed18afed54641 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 20V, Positive-QTOF | splash10-000t-9000000000-8822f64563cfbeca2be5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Rhodinyl isobutyrate 40V, Positive-QTOF | splash10-05u6-9000000000-6f4d40b0dbb343840afd | 2021-09-24 | Wishart Lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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