Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 16:59:50 UTC |
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Update Date | 2021-09-23 16:59:50 UTC |
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HMDB ID | HMDB0302335 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Psilostachyin |
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Description | Psilostachyin 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 is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Psilostachyin can be found in mugwort, which makes psilostachyin a potential biomarker for the consumption of this food product. Psilostachyins are bio-active isolates of Ambrosia psilostachya . |
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Structure | CC1CCC2C(OC(=O)C2=C)C(C)(O)C11CCC(=O)O1 InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3 |
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Synonyms | Value | Source |
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Psilostachyin a | MeSH |
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Chemical Formula | C15H20O5 |
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Average Molecular Weight | 280.3163 |
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Monoisotopic Molecular Weight | 280.13107375 |
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IUPAC Name | 8-hydroxy-6,8-dimethyl-3-methylidene-octahydrospiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'-dione |
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Traditional Name | 8-hydroxy-6,8-dimethyl-3-methylidene-tetrahydro-3aH-spiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2C(OC(=O)C2=C)C(C)(O)C11CCC(=O)O1 |
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InChI Identifier | InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3 |
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InChI Key | IRPFOXRBPHCCTG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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