Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:21:50 UTC |
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Updated at | 2022-09-06 22:21:50 UTC |
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NP-MRD ID | NP0238883 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate |
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Description | Methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate is found in Alnus pendula. Based on a literature review very few articles have been published on methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate. |
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Structure | COC(=O)CCC1(C)C(CCC2(C)C1CC(OC1OC(CO)C(O)C1O)C1C(CCC21C)C(C)(O)CCC(=C)C(C)C)C(C)=C InChI=1S/C37H62O8/c1-21(2)23(5)11-18-37(9,42)25-13-17-36(8)30(25)26(44-33-32(41)31(40)27(20-38)45-33)19-28-34(6,15-14-29(39)43-10)24(22(3)4)12-16-35(28,36)7/h21,24-28,30-33,38,40-42H,3,5,11-20H2,1-2,4,6-10H3 |
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Synonyms | Value | Source |
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Methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid | Generator |
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Chemical Formula | C37H62O8 |
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Average Mass | 634.8950 Da |
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Monoisotopic Mass | 634.44447 Da |
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IUPAC Name | methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate |
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Traditional Name | methyl 3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CCC1(C)C(CCC2(C)C1CC(OC1OC(CO)C(O)C1O)C1C(CCC21C)C(C)(O)CCC(=C)C(C)C)C(C)=C |
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InChI Identifier | InChI=1S/C37H62O8/c1-21(2)23(5)11-18-37(9,42)25-13-17-36(8)30(25)26(44-33-32(41)31(40)27(20-38)45-33)19-28-34(6,15-14-29(39)43-10)24(22(3)4)12-16-35(28,36)7/h21,24-28,30-33,38,40-42H,3,5,11-20H2,1-2,4,6-10H3 |
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InChI Key | QLGYYCFLHPAKBH-UHFFFAOYSA-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 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
- Terpene glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty acid ester
- Monosaccharide
- Fatty acyl
- Methyl ester
- Tertiary alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- 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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