Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2022-09-09 20:54:33 UTC |
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Update Date | 2022-09-22 18:34:53 UTC |
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HMDB ID | HMDB0341395 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Solstitialin A 13-acetic acid |
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Description | 24470-33-5 belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. 24470-33-5 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1(O)C2CCC(=C)C3CC(O)C(=C)C3C2OC1=O InChI=1S/C17H22O6/c1-8-4-5-12-15(14-9(2)13(19)6-11(8)14)23-16(20)17(12,21)7-22-10(3)18/h11-15,19,21H,1-2,4-7H2,3H3 |
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Synonyms | Value | Source |
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Solstitialin a 13-acetate | MeSH | {3,8-dihydroxy-6,9-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-3-yl}methyl acetic acid | Generator |
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Chemical Formula | C17H22O6 |
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Average Molecular Weight | 322.357 |
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Monoisotopic Molecular Weight | 322.141638428 |
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IUPAC Name | {3,8-dihydroxy-6,9-dimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-3-yl}methyl acetate |
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Traditional Name | {3,8-dihydroxy-6,9-dimethylidene-2-oxo-octahydroazuleno[4,5-b]furan-3-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(O)C2CCC(=C)C3CC(O)C(=C)C3C2OC1=O |
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InChI Identifier | InChI=1S/C17H22O6/c1-8-4-5-12-15(14-9(2)13(19)6-11(8)14)23-16(20)17(12,21)7-22-10(3)18/h11-15,19,21H,1-2,4-7H2,3H3 |
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InChI Key | XIVYFPUTCCJWCJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. |
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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 | Guaianolides and derivatives |
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Alternative Parents | |
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Substituents | - Guaianolide-skeleton
- Guaiane sesquiterpenoid
- Sesquiterpenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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Not Available | 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 | |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available |
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General References | - Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]
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