Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:54 UTC |
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Update date | 2019-11-26 03:09:02 UTC |
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Primary ID | FDB013778 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one |
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Description | (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C29H46O4 |
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IUPAC name | 1-[5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one |
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InChI Identifier | InChI=1S/C29H46O4/c1-7-21(31)22-16-18(2)29(33-22)15-14-27(5)20-8-9-23-25(3,19(20)10-13-28(27,29)6)12-11-24(32)26(23,4)17-30/h18,22-24,30,32H,7-17H2,1-6H3 |
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InChI Key | WKRCCXBCFBIWPN-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1 |
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Average Molecular Weight | 458.6731 |
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Monoisotopic Molecular Weight | 458.33960996 |
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Classification |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 3-hydroxysteroid
- Hydroxysteroid
- Steroid
- Cyclic alcohol
- Tetrahydrofuran
- Ketone
- Secondary alcohol
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Primary alcohol
- Carbonyl group
- 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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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kec-2114900000-cdc37dc4b13a72407c45 | Spectrum | Predicted GC-MS | (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-2100190000-3c8eef5eca25a32cf359 | Spectrum | Predicted GC-MS | (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0003900000-5e80daae2503596f38ab | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-1034900000-f5a3bdc8170aed0227ff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0179000000-5913e0eed3d1cde5c691 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-220d2468fa025df43b67 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1001900000-2ebe3bb6ebe821ef0ef3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-2009100000-d1413033a6ce73e5cbb7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-0002900000-e1000c1c696abd8e8e77 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0226900000-51142ed0eac7afee2b6f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-6395400000-447aa06d76432af81658 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-442f12536d077727e77c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-3005900000-ac60863f9b3e0ef15625 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9002400000-8e7b35cd65d2c7a0c3ce | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35142 |
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CRC / DFC (Dictionary of Food Compounds) ID | JTD11-O:JHB07-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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