Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 07:44:49 UTC |
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Updated at | 2022-09-06 07:44:49 UTC |
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NP-MRD ID | NP0228193 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(1r,2r,5r)-2-[(1as,4as,7s,8ar)-7-hydroxy-4a-methyl-4-oxo-1ah,5h,6h,7h,8h-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(2r)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde |
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Description | 3Beta-hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, 3beta-hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al is considered to be a sterol. 2-[(1r,2r,5r)-2-[(1as,4as,7s,8ar)-7-hydroxy-4a-methyl-4-oxo-1ah,5h,6h,7h,8h-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(2r)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde is found in Spongia agaricina and Spongia matamata. Based on a literature review very few articles have been published on 3beta-hydroxy-5alpha,6alpha-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al. |
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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](O)CC[C@]3(C)C2=O)[C@]1(C)CC=O InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3/t18-,19+,21-,22+,23+,25-,26-,27+/m1/s1 |
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Synonyms | Value | Source |
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3b-Hydroxy-5a,6a-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al | Generator | 3Β-hydroxy-5α,6α-epoxy-9-oxo-9,10-seco-5-cholest-7-en-11-al | Generator |
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Chemical Formula | C27H42O4 |
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Average Mass | 430.6290 Da |
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Monoisotopic Mass | 430.30831 Da |
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IUPAC Name | 2-[(1R,2R,5R)-2-[(1bS,4S,5aR,5bS)-4-hydroxy-1b-methyl--oxo-H,1bH,2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren--yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde |
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Traditional Name | 2-[(1R,2R,5R)-2-[(1bS,4S,5aR,5bS)-4-hydroxy-1b-methyl--oxo-2H,3H,4H,5H,5bH-naphtho[1,8a-b]oxiren--yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde |
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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](O)CC[C@]3(C)C2=O)[C@]1(C)CC=O |
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InChI Identifier | InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3/t18-,19+,21-,22+,23+,25-,26-,27+/m1/s1 |
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InChI Key | HWTUUAJZGNFIHU-AUZHTAODSA-N |
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Experimental Spectra |
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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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 | |
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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 | - Sesquiterpenoid
- Cyclopentane sesquiterpenoid
- Cyclohexenone
- Alpha-hydrogen aldehyde
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Aldehyde
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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