Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:14:26 UTC |
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Update Date | 2016-11-09 01:14:06 UTC |
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Accession Number | CHEM009980 |
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Identification |
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Common Name | 1-Phenanthrenemethanol, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bS,10aR)- |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C20H36O |
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Average Molecular Mass | 292.507 g/mol |
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Monoisotopic Mass | 292.277 g/mol |
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CAS Registry Number | 13393-93-6 |
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IUPAC Name | [(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-tetradecahydrophenanthren-1-yl]methanol |
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Traditional Name | [(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-dodecahydrophenanthren-1-yl]methanol |
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SMILES | [H]C1(CC[C@@]2([H])C([H])(CC[C@@]3([H])[C@](C)(CO)CCC[C@]23C)C1)C(C)C |
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InChI Identifier | InChI=1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3/t15?,16?,17-,18-,19-,20+/m0/s1 |
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InChI Key | KBAYQFWFCOOCIC-GJTWTXHOSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-0090000000-ca619574dcd3c4550f46 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-2390000000-c1206d3e8a08ab692872 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-5890000000-ce1dd3a40943fb304e17 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-b80deb404757c2b14fc6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ox-0090000000-c44c19f624a36941263f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ot-1090000000-d215865c80edfc264676 | 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 | Not Available |
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FooDB ID | Not Available |
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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 | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 114506 |
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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 | Not Available |
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