Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 14:26:29 UTC |
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Updated at | 2022-09-08 14:26:29 UTC |
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NP-MRD ID | NP0269108 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5s,6ar,7r,8s,9r,10as)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-5h-furan-3-yl)ethyl]-1h,5h,6h,6ah,8h,9h,10h-naphtho[4,4a-c]furan-9-yl acetate |
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Description | (5S,6aR,7R,8S,9R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (5s,6ar,7r,8s,9r,10as)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-5h-furan-3-yl)ethyl]-1h,5h,6h,6ah,8h,9h,10h-naphtho[4,4a-c]furan-9-yl acetate is found in Salvia melissodora. Based on a literature review very few articles have been published on (5S,6aR,7R,8S,9R,10aS)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl acetate. |
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Structure | C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=C[C@@H](O)C[C@@H]3[C@@]1(C)CCC1=CCOC1=O)OC(C)=O InChI=1S/C22H28O7/c1-12-17(29-13(2)23)10-22-11-28-20(26)16(22)8-15(24)9-18(22)21(12,3)6-4-14-5-7-27-19(14)25/h5,8,12,15,17-18,24H,4,6-7,9-11H2,1-3H3/t12-,15-,17-,18-,21+,22-/m1/s1 |
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Synonyms | Value | Source |
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(5S,6AR,7R,8S,9R,10as)-5-hydroxy-7,8-dimethyl-3-oxo-7-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-1H,3H,5H,6H,6ah,7H,8H,9H,10H-naphtho[4,4a-c]furan-9-yl acetic acid | Generator |
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Chemical Formula | C22H28O7 |
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Average Mass | 404.4590 Da |
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Monoisotopic Mass | 404.18350 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=C[C@@H](O)C[C@@H]3[C@@]1(C)CCC1=CCOC1=O)OC(C)=O |
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InChI Identifier | InChI=1S/C22H28O7/c1-12-17(29-13(2)23)10-22-11-28-20(26)16(22)8-15(24)9-18(22)21(12,3)6-4-14-5-7-27-19(14)25/h5,8,12,15,17-18,24H,4,6-7,9-11H2,1-3H3/t12-,15-,17-,18-,21+,22-/m1/s1 |
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InChI Key | JCQWTYDZKUYDRA-ANIUOEKKSA-N |
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Experimental Spectra |
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| Not Available |
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Predicted Spectra |
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| Not Available |
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Chemical Shift Submissions |
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| Not Available |
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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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- Naphthofuran
- Tricarboxylic acid or derivatives
- 2-furanone
- Gamma butyrolactone
- Dihydrofuran
- Tetrahydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- 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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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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