Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:38:59 UTC |
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Update Date | 2016-11-09 01:18:45 UTC |
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Accession Number | CHEM028722 |
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Identification |
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Common Name | (+)-alpha-Carene |
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Class | Small Molecule |
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Description | A car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. |
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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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(+)-3-Carene | ChEBI | (+)-alpha-Carene | ChEBI | (+)-Delta(3)-Carene | ChEBI | (1S)-(+)-3-Carene | ChEBI | (1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene | ChEBI | (1S,6R)-(+)-3-Carene | ChEBI | (S)-(+)-3-Carene | ChEBI | Isodiprene | ChEBI | (1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene | Kegg | (+)-a-Carene | Generator | (+)-Α-carene | Generator | (+)-Δ(3)-carene | Generator | 3-Carene | MeSH | 3-Carene, (S)-(cis)-isomer | MeSH | 3-Carene, (R)-isomer | MeSH | (+)-Car-3-ene | KEGG | (+)-Carene-3 | PhytoBank | (+)-delta3-Carene | PhytoBank | (+)-Δ3-Carene | PhytoBank | (1S)-3-Carene | PhytoBank | (1S,6R)-3-Carene | PhytoBank | 3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene | PhytoBank | (±)-3-Carene | PhytoBank | (±)-delta3-Carene | PhytoBank | (±)-Δ3-Carene | PhytoBank | delta3-Carene | PhytoBank | Δ3-Carene | PhytoBank | delta-3-Carene | PhytoBank | δ-3-Carene | PhytoBank |
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Chemical Formula | C10H16 |
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Average Molecular Mass | 136.238 g/mol |
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Monoisotopic Mass | 136.125 g/mol |
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CAS Registry Number | 498-15-7 |
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IUPAC Name | (1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene |
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Traditional Name | (+)-delta(3)-carene |
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SMILES | [H][C@@]12CC=C(C)C[C@]1([H])C2(C)C |
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InChI Identifier | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 |
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InChI Key | BQOFWKZOCNGFEC-BDAKNGLRSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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Direct Parent | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Carane monoterpenoid
- Bicyclic monoterpenoid
- 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 | |
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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 | splash10-000i-1900000000-93884a7af1a76cc32a08 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-7900000000-793bb2d6aa3f8db90238 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxu-9000000000-45344477a214e42d9a5a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-8300012f152492652acb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-0dd9abe352dcea413247 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-5900000000-9755ad0ed06110c05ee3 | 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 | C00011044 |
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BiGG ID | Not Available |
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BioCyc ID | CPD-8756 |
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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 | 7 |
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PubChem Compound ID | 443156 |
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Kegg Compound ID | C11382 |
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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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