Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:25:46 UTC |
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Update Date | 2016-11-09 01:09:55 UTC |
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Accession Number | CHEM007448 |
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Identification |
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Common Name | SANDALWOOD, YELLOW, OIL (SANTALUM ALBUM L.) |
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Class | Small Molecule |
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Description | Extractives and their physically modified derivatives. Santalum album, Santalaceae. (SciFinder) |
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Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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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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Sandalwood oil | MeSH | Santalol | MeSH |
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Chemical Formula | C30H48O2 |
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Average Molecular Mass | 440.712 g/mol |
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Monoisotopic Mass | 440.365 g/mol |
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CAS Registry Number | 8006-87-9 |
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IUPAC Name | 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; 5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol |
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Traditional Name | 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; 5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol |
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SMILES | [H][C@@]12CC[C@@]([H])(C1)[C@@](C)(CCC=C(C)CO)C2=C.[H]C12CC3([H])C[C@]1([H])C2(C)[C@]3(C)CCC=C(C)CO |
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InChI Identifier | InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1 |
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InChI Key | MDCTURIGCBTRQI-DYLPIWLKSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Santalane sesquiterpenoid
- Sesquiterpenoid
- Fatty alcohol
- Fatty acyl
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Not Available |
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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 | splash10-0006-0000900000-dda4e5a33dbb350c6a50 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000900000-dda4e5a33dbb350c6a50 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000900000-dda4e5a33dbb350c6a50 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-8e9731a55b0ad899897d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-8e9731a55b0ad899897d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000900000-8e9731a55b0ad899897d | 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 | FDB010227 |
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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 | 16072318 |
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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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