| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:11:21 UTC |
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| Updated at | 2022-09-12 14:11:21 UTC |
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| NP-MRD ID | NP0329629 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-hydroxy-3,4a,5-trimethyl-9-oxo-4h,5h,6h,7h,8h,8ah-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate |
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| Description | 6-Hydroxy-3,4a,5-trimethyl-9-oxo-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. 6-hydroxy-3,4a,5-trimethyl-9-oxo-4h,5h,6h,7h,8h,8ah-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate is found in Telanthophora grandifolia. Based on a literature review very few articles have been published on 6-hydroxy-3,4a,5-trimethyl-9-oxo-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate. |
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| Structure | CC1C(O)CCC2C(=O)C3=C(C(OC(=O)C=C(C)C)C12C)C(C)=CO3 InChI=1S/C20H26O5/c1-10(2)8-15(22)25-19-16-11(3)9-24-18(16)17(23)13-6-7-14(21)12(4)20(13,19)5/h8-9,12-14,19,21H,6-7H2,1-5H3 |
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| Synonyms | | Value | Source |
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| 6-Hydroxy-3,4a,5-trimethyl-9-oxo-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoic acid | Generator |
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| Chemical Formula | C20H26O5 |
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| Average Mass | 346.4230 Da |
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| Monoisotopic Mass | 346.17802 Da |
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| IUPAC Name | 6-hydroxy-3,4a,5-trimethyl-9-oxo-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate |
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| Traditional Name | 6-hydroxy-3,4a,5-trimethyl-9-oxo-4H,5H,6H,7H,8H,8aH-naphtho[2,3-b]furan-4-yl 3-methylbut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1C(O)CCC2C(=O)C3=C(C(OC(=O)C=C(C)C)C12C)C(C)=CO3 |
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| InChI Identifier | InChI=1S/C20H26O5/c1-10(2)8-15(22)25-19-16-11(3)9-24-18(16)17(23)13-6-7-14(21)12(4)20(13,19)5/h8-9,12-14,19,21H,6-7H2,1-5H3 |
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| InChI Key | WGFFJGFLKWMSGK-UHFFFAOYSA-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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
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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 | Sesquiterpenoids |
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| Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Furoeremophilane sesquiterpenoid
- Naphthofuran
- Benzofuran
- Aryl alkyl ketone
- Aryl ketone
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Heteroaromatic compound
- Furan
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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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