| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:40:53 UTC |
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| Update Date | 2016-11-09 01:19:01 UTC |
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| Accession Number | CHEM030139 |
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| Identification |
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| Common Name | beta-Spathulene |
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| Class | Small Molecule |
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| Description | beta-Spathulene is found in beverages. beta-Spathulene is a constituent of the the oil of Schinus molle (California peppertree). |
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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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| b-Spathulene | Generator | | Β-spathulene | Generator |
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| Chemical Formula | C15H22 |
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| Average Molecular Mass | 202.335 g/mol |
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| Monoisotopic Mass | 202.172 g/mol |
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| CAS Registry Number | 53526-64-0 |
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| IUPAC Name | 1,1,2-trimethyl-5-methylidene-1H,1aH,1bH,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulene |
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| Traditional Name | 1,1,2-trimethyl-5-methylidene-1aH,1bH,4H,4aH,6H,7H,7aH-cyclopropa[e]azulene |
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| SMILES | CC1=CCC2C1C1C(CCC2=C)C1(C)C |
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| InChI Identifier | InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3 |
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| InChI Key | HDUMORZKKNOYSS-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
- Guaiane sesquiterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- 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 | splash10-0bvr-3900000000-c17bde3e019b90306cca | 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 | splash10-0udi-0290000000-e8353147e1eaf568e23a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-2980000000-b75ebc534fc5d6d50c72 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9800000000-fe2af5ed04b24b5d3c62 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-1b7563b54fc7d0a0590b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-42931f1e17f0610af86e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-3900000000-a0365add1e3bcbe3c6a4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-5290000000-44f0210e5e34b269ca64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-005c-9200000000-affb01bd53484358278b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-d06f8e0954a45d6c667a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0590000000-658d7329b9b0f3fbdb34 | 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 | HMDB0036416 |
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| FooDB ID | FDB015298 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00021205 |
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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 | 35014144 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 15923778 |
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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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