Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:51:50 UTC |
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Update Date | 2016-11-09 01:20:49 UTC |
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Accession Number | CHEM033009 |
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Identification |
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Common Name | 21-Hydroxyisoglabrolide |
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Class | Small Molecule |
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Description | Saponin from licorice (Glycyrrhiza glabra). Glycyrrhetol is found in tea and herbs and spices. |
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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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3,30-Dihydroxy-12-oleanen-11-one | HMDB | 3,21-Dihydroxy-11-oxo-12-oleanen-29,18-olide | HMDB | 6alpha-Methyl-11-oxo-progesterone | HMDB | 6alpha-Methyl-11-oxoprogesterone | HMDB | 6alpha-Methylpregn-4-ene-3,11,20-trione | HMDB | Pregn-4-ene-3,11,20-trione, 6-methyl-, (6alpha)- (9ci) | HMDB | Pregn-4-ene-3,11,20-trione, 6alpha-methyl- (8ci) | HMDB |
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Chemical Formula | C30H44O5 |
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Average Molecular Mass | 484.667 g/mol |
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Monoisotopic Mass | 484.319 g/mol |
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CAS Registry Number | 18184-25-3 |
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IUPAC Name | 9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione |
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Traditional Name | 9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione |
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SMILES | CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O |
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InChI Identifier | InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3 |
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InChI Key | PTBIPWZVPOYGSK-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
- Cyclohexenone
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 | splash10-066r-0212900000-4c200fb8bcd773f7bd3e | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-03di-1032029000-6014ca8021ee25505fc8 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 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 | splash10-014j-0000900000-9a92a39640ada3fa714d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0021900000-a5ad065f669d4d4944c1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kv-3293800000-59c3a3dac4e56e6778ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-774b68f49721797f99c6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00m0-0000900000-583a9c95ade0051d55d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dr-0211900000-0449d3769e4e080d279a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0000900000-5969d38d0a878b2e0849 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000900000-72f90da1fc7f022d7625 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-2924100000-d5fc1e7714c6003bb114 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0000900000-424bba629934fef50ccd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0000900000-9fb05dc23ac518c4d1c7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0001900000-16124d232aaeaa8f89c7 | 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 | HMDB0039690 |
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FooDB ID | FDB019319 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | 4476515 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 5317761 |
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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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