| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:32:41 UTC |
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| Update Date | 2016-11-09 01:22:29 UTC |
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| Accession Number | CHEM041497 |
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| Identification |
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| Common Name | 5-hydroxycalamenene |
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| Class | Small Molecule |
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| Description | A sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration. |
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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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| (+)-Hydroxycalamenene | ChEBI | | 8-Hydroxycalamenene | MeSH |
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| Chemical Formula | C15H22O |
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| Average Molecular Mass | 218.340 g/mol |
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| Monoisotopic Mass | 218.167 g/mol |
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| CAS Registry Number | 95908-33-1 |
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| IUPAC Name | (5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol |
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| Traditional Name | (+)-hydroxycalamenene |
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| SMILES | [H][C@]1(C)CC[C@]([H])(C(C)C)C2=C1C(O)=CC(C)=C2 |
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| InChI Identifier | InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1 |
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| InChI Key | FDMKIGKOMRSCAW-NWDGAFQWSA-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 | - Sesquiterpenoid
- Cadinane sesquiterpenoid
- Tetralin
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0190000000-24b5bc94b6903cc374f3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0cdi-7930000000-5f50db843d1410902e88 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-9500000000-8b9e0fa38f2aede4f06e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-04dd4f60c000b0e72085 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-f6ab97313e4010eb305d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fg9-0920000000-c65b67f599e5ea9e354e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0900000000-2e69e316b6c07b9a51af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0190000000-7f3241666e468e967d32 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0cdr-1930000000-9c62c4e4760ab6f6ac99 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5900000000-78fbea59b3d5bf88378a | 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 | HMDB0303912 |
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| FooDB ID | FDB029770 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00002996 |
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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 | 390945 |
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| ChEBI ID | 8 |
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| PubChem Compound ID | 442519 |
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| Kegg Compound ID | C09938 |
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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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