Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:27:04 UTC |
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Updated at | 2022-09-07 06:27:04 UTC |
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NP-MRD ID | NP0245383 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-{3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoate |
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Description | 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-methyl-2-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}hept-5-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-{3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-enoate is found in Ganoderma sinense. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-methyl-2-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}hept-5-enoate. |
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Structure | CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H56O8/c1-20(2)9-8-10-21(31(42)44-32-30(41)29(40)28(39)25(19-37)43-32)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-26,28-30,32,37,39-41H,8,10-19H2,1-7H3 |
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Synonyms | Value | Source |
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3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-methyl-2-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}hept-5-enoic acid | Generator |
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Chemical Formula | C36H56O8 |
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Average Mass | 616.8360 Da |
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Monoisotopic Mass | 616.39752 Da |
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IUPAC Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-methyl-2-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}hept-5-enoate |
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Traditional Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-methyl-2-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl}hept-5-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C36H56O8/c1-20(2)9-8-10-21(31(42)44-32-30(41)29(40)28(39)25(19-37)43-32)22-13-17-36(7)24-11-12-26-33(3,4)27(38)15-16-34(26,5)23(24)14-18-35(22,36)6/h9,21-22,25-26,28-30,32,37,39-41H,8,10-19H2,1-7H3 |
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InChI Key | FDBJWQHOGLAJOW-UHFFFAOYSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Bile acid, alcohol, or derivatives
- 3-oxosteroid
- Oxosteroid
- Steroid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Hexose monosaccharide
- Fatty acyl
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Primary 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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