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 02:21:10 UTC |
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Update Date | 2022-03-07 02:56:43 UTC |
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HMDB ID | HMDB0040770 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3beta-3-Lupanol |
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Description | 4-O-alpha-D-Galactopyranosylcalystegine B2 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-O-alpha-D-Galactopyranosylcalystegine B2 is a very strong basic compound (based on its pKa). Outside of the human body, 4-O-alpha-D-Galactopyranosylcalystegine B2 has been detected, but not quantified in, fruits. This could make 4-O-alpha-D-galactopyranosylcalystegine B2 a potential biomarker for the consumption of these foods. |
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Structure | CC(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12 InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3 |
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Synonyms | Value | Source |
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4-O-a-D-Galactopyranosylcalystegine b2 | Generator | 4-O-Α-D-galactopyranosylcalystegine b2 | Generator | 3b-3-Lupanol | Generator | 3Β-3-lupanol | Generator |
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Chemical Formula | C30H52O |
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Average Molecular Weight | 428.7333 |
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Monoisotopic Molecular Weight | 428.401816286 |
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IUPAC Name | 1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol |
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Traditional Name | 8-isopropyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol |
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CAS Registry Number | 3186-86-5 |
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SMILES | CC(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12 |
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InChI Identifier | InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3 |
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InChI Key | UBLNLUPLUKPSPP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Tropane alkaloid
- Monosaccharide
- Oxane
- Piperidine
- Pyrrolidine
- Cyclic alcohol
- Secondary alcohol
- Hemiaminal
- Oxacycle
- Secondary amine
- Azacycle
- Polyol
- Organoheterocyclic compound
- Alkanolamine
- Secondary aliphatic amine
- Acetal
- Hydrocarbon derivative
- Organic nitrogen compound
- Organopnictogen compound
- Organonitrogen compound
- Amine
- Alcohol
- Primary alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | 201 - 202 °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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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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 - 3beta-3-Lupanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dj-0118900000-534845b709be17d40da7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-3-Lupanol GC-MS (1 TMS) - 70eV, Positive | splash10-0079-1011900000-b51dc4b4f239a3346281 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3beta-3-Lupanol 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 - 3beta-3-Lupanol 10V, Positive-QTOF | splash10-03fr-0001900000-b4de3c6d070909ade222 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 20V, Positive-QTOF | splash10-08i0-0559800000-b22c3bafe82f090a1fda | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 40V, Positive-QTOF | splash10-0a6u-1569100000-c04c05ba228204529d76 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 10V, Negative-QTOF | splash10-004i-0000900000-500075665ab4759f6ea4 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 20V, Negative-QTOF | splash10-004i-0000900000-7dd8b7ad2d89731a820f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 40V, Negative-QTOF | splash10-01ot-1009500000-f5b86e6794b487a0acac | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 10V, Positive-QTOF | splash10-004i-0005900000-d36f67cb6ac9463de842 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 20V, Positive-QTOF | splash10-002r-7691400000-f5c56e6091b3d8d9c95f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 40V, Positive-QTOF | splash10-0r10-4950000000-6ab0415285f9dea0b5db | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 10V, Negative-QTOF | splash10-004i-0000900000-ed006f256d0151ef0614 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 20V, Negative-QTOF | splash10-004i-0000900000-ed006f256d0151ef0614 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3beta-3-Lupanol 40V, Negative-QTOF | splash10-004i-0000900000-9b0b398f5fb188047238 | 2021-09-23 | 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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