Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:16:59 UTC |
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Update Date | 2022-03-07 02:56:42 UTC |
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HMDB ID | HMDB0040707 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tokinolide A |
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Description | Tokinolide A, also known as 22-epimolvizarin or atemoyacin a, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Tokinolide A has been detected, but not quantified in, green vegetables. This could make tokinolide a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tokinolide A. |
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Structure | CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+ |
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Synonyms | Value | Source |
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22-Epimolvizarin | HMDB | Atemoyacin a | HMDB | Squamocin e | HMDB | (6Z,16E)-6,16-Di(butylidene)-5,17-dioxapentacyclo(9.4.3.01,11.02,10.03,7)octadeca-3(7),12-diene-4,18-dione | HMDB |
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Chemical Formula | C24H28O4 |
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Average Molecular Weight | 380.4767 |
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Monoisotopic Molecular Weight | 380.198759384 |
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IUPAC Name | (6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione |
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Traditional Name | (6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione |
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CAS Registry Number | 112899-62-4 |
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SMILES | CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC |
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InChI Identifier | InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+ |
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InChI Key | UHSPLLCHEOVMGH-BUOZRGFLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - Caprolactone
- Oxepane
- 2-furanone
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Enol ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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 | |
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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 IndicesUnderivatized | Show more...
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