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 19:45:15 UTC |
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Update Date | 2021-09-23 19:45:15 UTC |
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HMDB ID | HMDB0302686 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Anisatin |
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Description | (1'S,2'R,3S,4'R,5'R,7'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (1'S,2'R,3S,4'R,5'R,7'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione. |
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Structure | C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3 InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O8 |
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Average Molecular Weight | 328.3145 |
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Monoisotopic Molecular Weight | 328.115817616 |
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IUPAC Name | (1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione |
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Traditional Name | anisatin |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3 |
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InChI Identifier | InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1 |
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InChI Key | GEVWHIDSUOMVRI-QHRGTXDDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Sesquiterpenoid
- Prezizaane sesquiterpenoid
- Delta valerolactone
- Delta_valerolactone
- Dicarboxylic acid or derivatives
- Oxane
- Tertiary alcohol
- Beta_propiolactone
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxetane
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organic oxide
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 10V, Positive-QTOF | splash10-01t9-0069000000-6d8e7b72d67c19cd4899 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 20V, Positive-QTOF | splash10-0iml-1097000000-fadbac971e115d279efb | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 40V, Positive-QTOF | splash10-004i-2190000000-0392b618092024f50ec9 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 10V, Negative-QTOF | splash10-000t-0091000000-5e062bee03594da803d7 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 20V, Negative-QTOF | splash10-0560-0094000000-0313e82ffd16e0fad267 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 40V, Negative-QTOF | splash10-0a4l-4090000000-dba29c8311ff7b787582 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 10V, Positive-QTOF | splash10-004i-0009000000-8724071c891a6ff63929 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 20V, Positive-QTOF | splash10-004i-1049000000-416deff3a5dfaefb7a58 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 40V, Positive-QTOF | splash10-0a4l-9262000000-7494d46ec1a3e458b79e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 10V, Negative-QTOF | splash10-004i-0009000000-1da4882e25e8b2f24238 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 20V, Negative-QTOF | splash10-056r-2169000000-8219adba8c003449e2bc | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anisatin 40V, Negative-QTOF | splash10-014i-3692000000-9f5a0ed06c2d971a123c | 2021-10-21 | Wishart Lab | View Spectrum |
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