Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 01:55:13 UTC |
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Updated at | 2022-09-12 01:55:13 UTC |
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NP-MRD ID | NP0322871 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (6r)-6-[(1r,3ar,5ar,9ar,9bs,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylidene-4-oxoheptanoate |
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Description | Methyl (6R)-2-methylidene-4-oxo-6-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (6r)-6-[(1r,3ar,5ar,9ar,9bs,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylidene-4-oxoheptanoate is found in Abies firma. Based on a literature review very few articles have been published on methyl (6R)-2-methylidene-4-oxo-6-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptanoate. |
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Structure | COC(=O)C(=C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C InChI=1S/C31H46O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h9,19,22-23,25H,2,10-18H2,1,3-8H3/t19-,22-,23-,25+,29-,30-,31+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (6R)-2-methylidene-4-oxo-6-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]heptanoic acid | Generator |
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Chemical Formula | C31H46O4 |
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Average Mass | 482.7050 Da |
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Monoisotopic Mass | 482.33961 Da |
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IUPAC Name | methyl (6R)-2-methylidene-4-oxo-6-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptanoate |
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Traditional Name | methyl (6R)-2-methylidene-4-oxo-6-[(1S,2R,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(=C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C |
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InChI Identifier | InChI=1S/C31H46O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h9,19,22-23,25H,2,10-18H2,1,3-8H3/t19-,22-,23-,25+,29-,30-,31+/m1/s1 |
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InChI Key | UQIDCFKBXJICNK-JWUHBZFNSA-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
- Cholane-skeleton
- 23-oxosteroid
- Bile acid, alcohol, or derivatives
- 3-oxo-delta-7-steroid
- 3-oxosteroid
- 14-alpha-methylsteroid
- 3-oxo-5-alpha-steroid
- Oxosteroid
- Delta-7-steroid
- Steroid
- Gamma-keto acid
- Keto acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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