Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 12:14:55 UTC |
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Updated at | 2022-09-08 12:14:55 UTC |
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NP-MRD ID | NP0267463 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaen-1-yl]naphthalene-1,4-dione |
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Description | 2-Methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaen-1-yl]-1,4-dihydronaphthalene-1,4-dione belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on 2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaen-1-yl]-1,4-dihydronaphthalene-1,4-dione. |
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Structure | CC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O InChI=1S/C51H74O2/c1-11-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-29-43(7)34-35-44(8)30-19-31-45(9)36-37-47-46(10)50(52)48-32-12-13-33-49(48)51(47)53/h12-13,20,22,24,26,28,32-34,36,44H,11,14-19,21,23,25,27,29-31,35,37H2,1-10H3/b38-20+,39-22-,40-24+,41-26+,42-28+,43-34+,45-36+/t44-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C51H74O2 |
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Average Mass | 719.1510 Da |
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Monoisotopic Mass | 718.56888 Da |
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IUPAC Name | 2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaen-1-yl]-1,4-dihydronaphthalene-1,4-dione |
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Traditional Name | 2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaen-1-yl]naphthalene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O |
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InChI Identifier | InChI=1S/C51H74O2/c1-11-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-29-43(7)34-35-44(8)30-19-31-45(9)36-37-47-46(10)50(52)48-32-12-13-33-49(48)51(47)53/h12-13,20,22,24,26,28,32-34,36,44H,11,14-19,21,23,25,27,29-31,35,37H2,1-10H3/b38-20+,39-22-,40-24+,41-26+,42-28+,43-34+,45-36+/t44-/m1/s1 |
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InChI Key | ZMBMPXGRNFGSOP-XWGCIBODSA-N |
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Experimental Spectra |
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| Not Available | 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 |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five 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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Naphthoquinone
- Naphthalene
- Aryl ketone
- Quinone
- Benzenoid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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