Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:39:37 UTC |
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Update Date | 2016-11-09 01:18:45 UTC |
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Accession Number | CHEM028736 |
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Identification |
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Common Name | Isospathulenol |
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Class | Small Molecule |
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Description | Isospathulenol is found in alcoholic beverages. Isospathulenol is a constituent of Clary sage oil (Salvia sclarea) |
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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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Isosparthulenol | HMDB |
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Chemical Formula | C15H24O |
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Average Molecular Mass | 220.351 g/mol |
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Monoisotopic Mass | 220.183 g/mol |
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CAS Registry Number | 88395-46-4 |
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IUPAC Name | 1,1,2,5-tetramethyl-1H,1aH,1bH,2H,3H,4H,6H,7H,7aH-cyclopropa[e]azulen-2-ol |
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Traditional Name | 1,1,2,5-tetramethyl-1aH,1bH,3H,4H,6H,7H,7aH-cyclopropa[e]azulen-2-ol |
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SMILES | CC1=C2CCC(C)(O)C2C2C(CC1)C2(C)C |
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InChI Identifier | InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3 |
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InChI Key | FPRYGNYXOFHMLF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. |
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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 | Sesquiterpenoids |
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Direct Parent | 5,10-cycloaromadendrane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - 5,10-cycloaromadendrane sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | splash10-069u-9720000000-b1f45ea827373a765c89 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-01ta-7390000000-0d1d94ea69b0c98aa5de | 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 | splash10-0uk9-0190000000-64608f40884dcabeb671 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0690000000-acf9593654e86ca67d21 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p2-6900000000-5b2cc54e3dca096fc85b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-84d25a63bc4b24bc8775 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-a918377ce2107928f12f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uki-2930000000-dda937c913f3fdf86d99 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-4af4c4ee1c4acef7e18b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-0790000000-18b349645ca8a56e23ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-0190000000-c6ae28103e1d148fb75c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fr-9540000000-1fdb440d851eb1080d43 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-017l-9410000000-5bedb2c299fdfad45d12 | 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 | HMDB0034718 |
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FooDB ID | FDB013254 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00021236 |
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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 | 35013777 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 14038848 |
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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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