Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:00 UTC |
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Update date | 2020-09-17 15:30:07 UTC |
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Primary ID | FDB001522 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Copaene |
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Description | Alpha-copaene is formally classified as a homocyclic organic compound although it is biochemically a sesquiterpenoid synthesized from isoprene units. Alpha-copaene is an oily liquid hydrocarbon that is found in a number of essential oil-producing plants and whose name is derived from the resin-producing tropical copaiba tree. Alpha-copaene was detected in the essential oils from the inner bark of the plant Kielmeyera coriacea Mart. & Zucc. (PMID: 25960759), the bark from Annona reticulate (PMID: 22007723) and was found in the leaves of Cedrelopsis grevei (PMID: 23459148), and Xylopia laevigata (PMID: 23307235). Alpha-copaene is a colorless clear viscous liquid with a spicy and woody taste. It that can be found in several food items such as lime, mandarin orange (clementine, tangerine), safflower, and summer savoury, which makes alpha-copaene a potential biomarker for the consumption of these food products. Copaene has been found to increase the antioxidant capacity in human lymphocytes in vitro (PMID: 24287609). |
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CAS Number | 3856-25-5 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(Phenylamino)-8-naphthalenesulfonic acid | ChEBI | 1-ANILINO-8-naphthalene sulfonATE | ChEBI | 1-Anilino-8-naphthalenesulfonate | ChEBI | 1-Anilino-8-naphthalenesulfonic acid | ChEBI | 8-Anilino-1-naphthalene sulfonic acid | ChEBI | 8-Anilinonaphthalene-1-sulphonic acid | ChEBI | ANS | ChEBI | 1-(Phenylamino)-8-naphthalenesulfonate | Generator | 1-(Phenylamino)-8-naphthalenesulphonate | Generator | 1-(Phenylamino)-8-naphthalenesulphonic acid | Generator | 1-ANILINO-8-naphthalene sulfonic acid | Generator | 1-ANILINO-8-naphthalene sulphonate | Generator | 1-ANILINO-8-naphthalene sulphonic acid | Generator | 1-Anilino-8-naphthalenesulphonate | Generator | 1-Anilino-8-naphthalenesulphonic acid | Generator | 8-Anilino-1-naphthalene sulphonate | Generator | 8-Anilino-1-naphthalene sulphonic acid | Generator | 8-Anilinonaphthalene-1-sulfonate | Generator | 8-Anilinonaphthalene-1-sulfonic acid | Generator | 8-Anilinonaphthalene-1-sulphonate | Generator | 1-Anilino-8-naphthalenesulfonate, monoammonium salt, hemihydrate | HMDB | 1-Anilino-8-naphthalenesulfonate, monosodium salt | HMDB | 1-Anilinonaphthalene-8-sulfonic acid | HMDB | 1-Anilino-8-naphthalenesulfonate, magnesium (2:1) | HMDB | 1,8-ANS | HMDB | 1-Anilino-8-naphthalenesulfonate, 3H-labeled | HMDB | 1-Anilino-8-naphthalenesulfonate, ion(1-) | HMDB | 1-Anilino-8-naphthalenesulfonate, monoammonium salt | HMDB | (1S,6S,7S,8S)-8-Isopropyl-1,3-dimethyltricyclo[4.4.0.0(2,7)]dec-3-ene | ChEBI | 8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene | ChEBI | Copaene | ChEBI | a-Copaene | Generator | α-copaene | Generator | (-)-α-copaene | biospider | α-copaene | biospider | Aglaiene | biospider | Copaen | biospider | Tricyclo[4.4.0.0(2,7)]dec-3-ene, 8-isopropyl-1,3-dimethyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C15H24 |
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IUPAC name | (1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene |
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InChI Identifier | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 |
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InChI Key | VLXDPFLIRFYIME-XIQJJJERSA-N |
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Isomeric SMILES | [H][C@@]12C3C(C)=CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C |
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Average Molecular Weight | 204.357 |
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Monoisotopic Molecular Weight | 204.187800773 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalene sulfonic acids and derivatives |
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Direct Parent | 1-naphthalene sulfonates |
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Alternative Parents | |
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Substituents | - 1-naphthalene sulfonate
- 1-naphthalene sulfonic acid or derivatives
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Aniline or substituted anilines
- Monocyclic benzene moiety
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Organosulfonic acid
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organosulfur compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Boiling Pt : 248.5 oC | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | alpha-Copaene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03dl-6910000000-819571f4000f4ce2f677 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0190000000-a9c75307ad9fa7e5726b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0390000000-12dc458834cb96e2536d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059i-0920000000-4d0945c6547417b0848d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-5fefaad65bd188e67a4e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-2342a92a86b61876ef46 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udr-0950000000-518835a78468ff13b3a1 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09639 |
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Pubchem Compound ID | 442355 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | JVC18-E:KGX47-X |
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EAFUS ID | Not Available |
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Dr. Duke ID | COPAENE|ALPHA-COPAENE|ALPHA-COPACENE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003118 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 3856-25-5 |
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GoodScent ID | rw1053841 |
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SuperScent ID | Not Available |
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Wikipedia ID | Copaene |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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wood |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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