Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:15:11 UTC |
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Updated at | 2022-09-04 00:15:11 UTC |
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NP-MRD ID | NP0184980 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-{[7-(acetyloxy)-1-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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Description | 5-{[5-(Acetyloxy)-14-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[7-(acetyloxy)-1-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid is found in Hebeloma laterinum. 5-{[5-(Acetyloxy)-14-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1OC(CCC1C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(OC(C)=O)C(C)(C)C1CC3)C(C)(C)O InChI=1S/C40H62O12/c1-21(41)49-33-27(51-32(46)20-37(7,48)19-31(44)45)18-38(8)26-17-29(43)40(10)24(15-16-39(40,9)25(26)12-13-28(38)35(33,3)4)23-11-14-30(36(5,6)47)52-34(23)50-22(2)42/h23-24,27-30,33-34,43,47-48H,11-20H2,1-10H3,(H,44,45) |
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Synonyms | Value | Source |
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5-{[5-(acetyloxy)-14-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate | Generator | 5-{[5-(acetyloxy)-14-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoate | Generator |
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Chemical Formula | C40H62O12 |
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Average Mass | 734.9240 Da |
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Monoisotopic Mass | 734.42413 Da |
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IUPAC Name | 5-{[5-(acetyloxy)-14-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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Traditional Name | 5-{[5-(acetyloxy)-14-[2-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1OC(CCC1C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(OC(C)=O)C(C)(C)C1CC3)C(C)(C)O |
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InChI Identifier | InChI=1S/C40H62O12/c1-21(41)49-33-27(51-32(46)20-37(7,48)19-31(44)45)18-38(8)26-17-29(43)40(10)24(15-16-39(40,9)25(26)12-13-28(38)35(33,3)4)23-11-14-30(36(5,6)47)52-34(23)50-22(2)42/h23-24,27-30,33-34,43,47-48H,11-20H2,1-10H3,(H,44,45) |
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InChI Key | KAKZXFRAQROUIJ-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
- Steroid ester
- 12-hydroxysteroid
- Hydroxysteroid
- Steroid
- Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Oxane
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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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