Record Information |
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Version | 2.0 |
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Created at | 2022-04-29 04:10:40 UTC |
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Updated at | 2022-04-29 04:10:40 UTC |
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NP-MRD ID | NP0083139 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (-)-Luffasterol A |
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Description | (1BS,4S,5aR,5bS)-1b-methyl--[(1R,2S,3R)-2-methyl-3-[(2R)-6-methylheptan-2-yl]-2-(2-oxoethyl)cyclopentyl]--oxo-H,1bH,2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-4-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (-)-Luffasterol A is found in Luffariella sp. Based on a literature review very few articles have been published on (1bS,4S,5aR,5bS)-1b-methyl--[(1R,2S,3R)-2-methyl-3-[(2R)-6-methylheptan-2-yl]-2-(2-oxoethyl)cyclopentyl]--oxo-H,1bH,2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-4-yl acetate. |
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Structure | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]33C[C@H](CC[C@]3(C)C2=O)OC(C)=O)[C@@]1(C)CC=O InChI=1S/C29H44O5/c1-18(2)8-7-9-19(3)23-10-11-24(27(23,5)14-15-30)22-16-25-29(34-25)17-21(33-20(4)31)12-13-28(29,6)26(22)32/h15-16,18-19,21,23-25H,7-14,17H2,1-6H3/t19-,21+,23-,24+,25+,27+,28-,29+/m1/s1 |
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Synonyms | Value | Source |
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(1BS,4S,5AR,5BS)-1b-methyl--[(1R,2S,3R)-2-methyl-3-[(2R)-6-methylheptan-2-yl]-2-(2-oxoethyl)cyclopentyl]--oxo-H,1BH,2H,3H,4H,5H,5BH-naphtho[1,8a-b]oxiren-4-yl acetic acid | Generator |
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Chemical Formula | C29H44O5 |
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Average Mass | 472.6660 Da |
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Monoisotopic Mass | 472.31887 Da |
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IUPAC Name | (1bS,4S,5aR,5bS)-1b-methyl--[(1R,2S,3R)-2-methyl-3-[(2R)-6-methylheptan-2-yl]-2-(2-oxoethyl)cyclopentyl]--oxo-H,1bH,2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-4-yl acetate |
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Traditional Name | (1bS,4S,5aR,5bS)-1b-methyl--[(1R,2S,3R)-2-methyl-3-[(2R)-6-methylheptan-2-yl]-2-(2-oxoethyl)cyclopentyl]--oxo-2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@@H]3O[C@@]33C[C@H](CC[C@]3(C)C2=O)OC(C)=O)[C@@]1(C)CC=O |
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InChI Identifier | InChI=1S/C29H44O5/c1-18(2)8-7-9-19(3)23-10-11-24(27(23,5)14-15-30)22-16-25-29(34-25)17-21(33-20(4)31)12-13-28(29,6)26(22)32/h15-16,18-19,21,23-25H,7-14,17H2,1-6H3/t19-,21+,23-,24+,25+,27+,28-,29+/m1/s1 |
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InChI Key | LULBFAIQTMKTGW-SPZRSCIOSA-N |
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Experimental Spectra |
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| Not Available |
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Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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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 | Species Name | Source | Reference |
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Luffariella sp. | - | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Cyclopentane sesquiterpenoid
- Sesquiterpenoid
- Cyclohexenone
- Alpha-hydrogen aldehyde
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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