| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:07 UTC |
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| Update date | 2019-11-26 02:59:51 UTC |
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| Primary ID | FDB004166 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Psilostachyin C |
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| Description | Psilostachyin c is a member of the class of compounds known as ambrosanolides and secoambrosanolides. Ambrosanolides and secoambrosanolides are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides). Psilostachyin c is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Psilostachyin c can be found in mugwort, which makes psilostachyin c a potential biomarker for the consumption of this food product. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H20O4 |
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| IUPAC name | 1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.0²,⁶]tetradecane-4,13-dione |
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| InChI Identifier | InChI=1S/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3 |
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| InChI Key | FZYIWDQVFMUXPW-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCC2C(OC(=O)C2=C)C2(C)OC(=O)CCC12 |
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| Average Molecular Weight | 264.3169 |
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| Monoisotopic Molecular Weight | 264.136159128 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides). |
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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 | Terpene lactones |
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| Direct Parent | Ambrosanolides and secoambrosanolides |
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| Alternative Parents | |
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| Substituents | - Secoambrosanolide
- Sesquiterpenoid
- Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | Not Available |
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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 | splash10-014i-0190000000-8ea791ae47bb8e1994bf | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bl-0690000000-dc315a5f59fba10fa749 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9710000000-13e5287b26a6912999c4 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0090000000-df3cc11c383da40cf533 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02t9-0190000000-83a84efad1aeba609c9a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9810000000-8f7b8437c5e4d6d8ec4e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-26f58baa9a663e44f5d5 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-1000-0490000000-f2e9018872edbff3c74f | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0903-2950000000-ce7f5ac1c09d984cf01f | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-16d43704d08f3756e03a | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0290000000-9b05ddd2327a902b7d7a | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-2930000000-c8f2596c64381ae71f17 | 2021-10-21 | 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 | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | JGZ32-O:JGZ32-O |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PSILOSTACHYIN-C |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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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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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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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 | Not Available |
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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).
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