| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:30:03 UTC |
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| Updated at | 2021-01-06 19:07:03 UTC |
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| CannabisDB ID | CDB006105 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 4-Ethenylbenzene-1,2,3-triol |
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| Description | 4-Ethenylbenzene-1,2,3-triol belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at the 5-position of the benzene ring. 4-Ethenylbenzene-1,2,3-triol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C8H8O3 |
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| Average Molecular Weight | 152.15 |
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| Monoisotopic Molecular Weight | 152.0473 |
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| IUPAC Name | 4-ethenylbenzene-1,2,3-triol |
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| Traditional Name | 4-ethenylbenzene-1,2,3-triol |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=C(O)C(O)=C(C=C)C=C1 |
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| InChI Identifier | InChI=1S/C8H8O3/c1-2-5-3-4-6(9)8(11)7(5)10/h2-4,9-11H,1H2 |
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| InChI Key | HQWCOSNNGHBCQE-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | Benzenetriols and derivatives |
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| Direct Parent | 5-unsubstituted pyrrogallols |
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| Alternative Parents | |
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| Substituents | - 5-unsubstituted pyrrogallol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Polyol
- Organic oxygen compound
- 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 | 4-Ethenylbenzene-1,2,3-triol , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uk9-3900000000-0d8c6096d487a80a71cd | 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 | splash10-0udi-0900000000-8e1eb566fcd944766736 | 2018-04-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1900000000-93420e1b360e1699d561 | 2018-04-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00rf-9000000000-581a32bca4458aa6ad79 | 2018-04-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-2c921706d57b9c5122d8 | 2018-04-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1900000000-590b4184f1d75f1e0eb8 | 2018-04-06 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9300000000-bc7fb01d2157570b0326 | 2018-04-06 | View Spectrum |
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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 | HMDB0146889 |
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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 | 11265648 |
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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 | 22247516 |
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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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