| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 01:17:45 UTC |
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| Update Date | 2016-11-09 01:18:55 UTC |
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| Accession Number | CHEM029628 |
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| Identification |
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| Common Name | Absinthin |
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| Class | Small Molecule |
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| Description | Constituent of Artemisia absinthium (wormwood)
(+)-Absinthin is a naturally produced molecule from the plant Artemisia absinthium (Wormwood). It constitutes one of the most bitter chemical agents responsible for Absinthe's distinct taste. The compound shows biological activity and has shown promise as an anti-inflammatory agent, and should not to be confused with thujone, the psychoactive toxin found in Absinthe. |
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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 | Not Available |
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| Chemical Formula | C30H40O6 |
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| Average Molecular Mass | 496.635 g/mol |
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| Monoisotopic Mass | 496.282 g/mol |
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| CAS Registry Number | 1362-42-1 |
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| IUPAC Name | (1R,5S,8S,12S,13R,15S,17S,20S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0¹,¹⁶.0²,¹⁴.0⁴,¹³.0⁵,⁹.0²⁰,²⁴]hexacosa-3,25-diene-7,22-dione |
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| Traditional Name | (1R,5S,8S,12S,13R,15S,17S,20S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0¹,¹⁶.0²,¹⁴.0⁴,¹³.0⁵,⁹.0²⁰,²⁴]hexacosa-3,25-diene-7,22-dione |
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| SMILES | [H][C@@]12C3[C@H]4C=C(C)[C@@]5(C6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)C45)C3C(C)=C1[C@H]1OC(=O)[C@@H](C)C1CC[C@]2(C)O |
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| InChI Identifier | InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16?,17-,18+,20?,21?,22-,23-,24?,25?,28-,29-,30+/m0/s1 |
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| InChI Key | PZHWYURJZAPXAN-BPLZWQIUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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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 | Sesterterpenoids |
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| Direct Parent | Sesterterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesterterpenoid
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0000900000-2909fbf81fb602ac3040 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000900000-d21c9a562619077b5674 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pdi-0113900000-fbf7600ee6a63175538b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f6t-0000900000-2f932edb370d1947b262 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fba-0000900000-e3a2c3e35015199b3276 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-1005900000-f8c6020ac55c939ae28f | 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 | FDB014471 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Absinthin |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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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 | Not Available |
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