| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:20:52 UTC |
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| Update Date | 2016-11-09 01:18:56 UTC |
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| Accession Number | CHEM029697 |
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| Identification |
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| Common Name | gamma-Taraxasterone |
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| Class | Small Molecule |
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| Description | gamma-Taraxasterone is found in alcoholic beverages. gamma-Taraxasterone is a constituent of dandelion root (Taraxacum officinale) |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| g-Taraxasterone | Generator | | Γ-taraxasterone | Generator | | 20-Taraxasten-3-one | HMDB | | Pseudotaraxasterone | HMDB | | Y-taraxasterone | HMDB |
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| Chemical Formula | C30H48O |
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| Average Molecular Mass | 424.702 g/mol |
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| Monoisotopic Mass | 424.371 g/mol |
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| CAS Registry Number | 16054-73-2 |
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| IUPAC Name | 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one |
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| Traditional Name | 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydropicen-3-one |
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| SMILES | CC1C2C3CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C |
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| InChI Identifier | InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-23,25H,9-10,12-18H2,1-8H3 |
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| InChI Key | CJRZLPSJKBMUPM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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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
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4j-0229500000-8b002a0a5d132bf7eedf | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0001900000-5a2784b0a2b7977f82c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0kdi-1119400000-6672800be1a116c3cfa4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-1249100000-bc76ac4f7160efccc111 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-8b5cc2b2f56682e656c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0000900000-7b8919279f02d7449002 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-6009600000-ac9d14c0625549d02e97 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-ae374dd49287e6271d4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0000900000-ae374dd49287e6271d4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0000900000-0d9ef6d55e1ee8fdefd5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0011900000-53050534a534f896c672 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pbi-0692100000-dae7a3074f432c5896f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-2920000000-cc667ed6182db7f64ade | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0035817 |
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| FooDB ID | FDB014579 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00057120 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 35014026 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 131751867 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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