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 17:36:21 UTC |
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Update Date | 2022-03-07 02:52:31 UTC |
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HMDB ID | HMDB0030363 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cavipetin A |
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Description | Cavipetin A 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. Based on a literature review a small amount of articles have been published on Cavipetin A. |
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Structure | C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+ |
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Synonyms | Value | Source |
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(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoate | HMDB |
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Chemical Formula | C30H42O8 |
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Average Molecular Weight | 530.6497 |
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Monoisotopic Molecular Weight | 530.28796832 |
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IUPAC Name | (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid |
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Traditional Name | (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid |
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CAS Registry Number | 128530-02-9 |
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SMILES | C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O |
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InChI Identifier | InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+ |
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InChI Key | GUDPQPGYABLCEA-OWQAWYIFSA-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
- Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 137 - 138 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 2.1e-06 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Cavipetin A,1TMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C | 3867.3 | Semi standard non polar | 33892256 | Cavipetin A,1TMS,isomer #2 | C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O | 3866.8 | Semi standard non polar | 33892256 | Cavipetin A,2TMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C | 3759.4 | Semi standard non polar | 33892256 | Cavipetin A,1TBDMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 4075.5 | Semi standard non polar | 33892256 | Cavipetin A,1TBDMS,isomer #2 | C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O | 4074.6 | Semi standard non polar | 33892256 | Cavipetin A,2TBDMS,isomer #1 | C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 4173.4 | 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 - Cavipetin A GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dr-7925220000-c6157f9f473cf79f52d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin A GC-MS (2 TMS) - 70eV, Positive | splash10-0a4r-1902613000-69d1ae602b2a37938961 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin A GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin A GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin A GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin A GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin A GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cavipetin A GC-MS ("Cavipetin A,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | 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 - Cavipetin A 10V, Positive-QTOF | splash10-0hh9-0003940000-bb3a933c859a474ae7a4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Positive-QTOF | splash10-0ktr-2004900000-2e330c0ce9d5537e1596 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Positive-QTOF | splash10-052r-7298200000-7f2804ac9b00d2d07402 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 10V, Negative-QTOF | splash10-004r-1202970000-cf58aebb0f0525c0b865 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Negative-QTOF | splash10-004r-5902420000-f43727b247a2387bc4b0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Negative-QTOF | splash10-004r-9802000000-89cce3735a75013d698b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 10V, Positive-QTOF | splash10-0udi-0129620000-e0d96de5e04696cadff1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Positive-QTOF | splash10-0002-0129100000-a7aa89aed0c8d75676be | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Positive-QTOF | splash10-0a4l-0189000000-30585a092466dcb473cb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 10V, Negative-QTOF | splash10-000i-2101910000-68ceff801e60ffdb1041 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Negative-QTOF | splash10-002r-9500100000-597b4ded5a93c041d945 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Negative-QTOF | splash10-004r-9600000000-be27137cc83c70458e6c | 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 | FDB002209 |
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KNApSAcK ID | C00054223 |
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Chemspider ID | 30776826 |
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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 | 14527061 |
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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 | rw1819311 |
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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 | - 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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