| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 10:21:40 UTC |
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| Updated at | 2022-04-28 10:21:40 UTC |
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| NP-MRD ID | NP0066194 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Teuchamaedrin C |
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| Description | (1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadecan-13-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Teuchamaedrin C is found in Teucrium chamaedrys . Based on a literature review very few articles have been published on (1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0¹,⁶.0²,¹²]Pentadecan-13-one. |
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| Structure | C[C@@H]1C[C@H]2O[C@H](O)[C@H]3CCC[C@H]4[C@]23COC(=O)[C@]14C[C@H](O)C1=COC=C1 InChI=1S/C20H26O6/c1-11-7-16-20-10-25-18(23)19(11,8-14(21)12-5-6-24-9-12)15(20)4-2-3-13(20)17(22)26-16/h5-6,9,11,13-17,21-22H,2-4,7-8,10H2,1H3/t11-,13-,14+,15-,16-,17+,19-,20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H26O6 |
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| Average Mass | 362.4220 Da |
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| Monoisotopic Mass | 362.17294 Da |
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| IUPAC Name | (1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadecan-13-one |
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| Traditional Name | (1S,2S,6S,7S,9R,11R,12R)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-7-hydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.0^{1,6}.0^{2,12}]pentadecan-13-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1C[C@H]2O[C@H](O)[C@H]3CCC[C@H]4[C@]23COC(=O)[C@]14C[C@H](O)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C20H26O6/c1-11-7-16-20-10-25-18(23)19(11,8-14(21)12-5-6-24-9-12)15(20)4-2-3-13(20)17(22)26-16/h5-6,9,11,13-17,21-22H,2-4,7-8,10H2,1H3/t11-,13-,14+,15-,16-,17+,19-,20-/m1/s1 |
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| InChI Key | YWWWYEBJWPRKGZ-OJFJPMARSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactones |
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| Sub Class | Delta valerolactones |
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| Direct Parent | Delta valerolactones |
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| Alternative Parents | |
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| Substituents | - Delta_valerolactone
- Delta valerolactone
- Oxane
- Heteroaromatic compound
- Tetrahydrofuran
- Furan
- Secondary alcohol
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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