| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:55:39 UTC |
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| Updated at | 2021-01-04 18:49:16 UTC |
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| CannabisDB ID | CDB005778 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2-Ethyl-3-hydroxy-5-pentylbenzoic acid |
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| Description | 2-Ethyl-3-hydroxy-5-pentylbenzoic acid, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 2-Ethyl-3-hydroxy-5-pentylbenzoic acid is one of several structural isomers of ethylhyroxypentylbenzoic acid wherein the ethyl, hydroxyl and pentyl groups are substituted at different positions of benzoic acid. 2-Ethyl-3-hydroxy-5-pentylbenzoic acid is one of several acidic compounds found in cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2-ETHYL-3-hydroxy-5-pentylbenzoate | Generator |
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| Chemical Formula | C14H20O3 |
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| Average Molecular Weight | 236.31 |
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| Monoisotopic Molecular Weight | 236.1412 |
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| IUPAC Name | 2-ethyl-3-hydroxy-5-pentylbenzoic acid |
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| Traditional Name | 2-ethyl-3-hydroxy-5-pentylbenzoic acid |
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| CAS Registry Number | 61345-75-3 |
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| SMILES | CCCCCC1=CC(C(O)=O)=C(CC)C(O)=C1 |
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| InChI Identifier | InChI=1S/C14H20O3/c1-3-5-6-7-10-8-12(14(16)17)11(4-2)13(15)9-10/h8-9,15H,3-7H2,1-2H3,(H,16,17) |
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| InChI Key | XKTJFAFJJWJXPK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Hydroxybenzoic acid derivatives |
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| Alternative Parents | |
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| Substituents | - Hydroxybenzoic acid
- Benzoic acid
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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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 | 2-Ethyl-3-hydroxy-5-pentylbenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 2-Ethyl-3-hydroxy-5-pentylbenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 2-Ethyl-3-hydroxy-5-pentylbenzoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | Not Available |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 57507991 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 71396742 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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