Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:22:46 UTC |
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Updated at | 2022-09-10 01:22:46 UTC |
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NP-MRD ID | NP0293393 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4ar,5s,8ar)-5-[(2z)-3-[(1s,2r,3s,8s,12s,14r)-2-formyl-10-hydroxy-12-isopropyl-4,4,8-trimethyl-11,15-dioxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-9-en-14-yl]but-2-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid |
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Description | Taiwaniadduct E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4ar,5s,8ar)-5-[(2z)-3-[(1s,2r,3s,8s,12s,14r)-2-formyl-10-hydroxy-12-isopropyl-4,4,8-trimethyl-11,15-dioxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-9-en-14-yl]but-2-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid is found in Taiwania cryptomerioides. Based on a literature review very few articles have been published on Taiwaniadduct E. |
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Structure | CC(C)[C@]12C[C@H](\C(C)=C/C[C@H]3C(=C)CC[C@@H]4[C@]3(C)CCC[C@@]4(C)C(O)=O)[C@@]3([C@H](C=O)[C@@H]4[C@](C)(CCCC4(C)C)C3=C(O)C1=O)C2=O InChI=1S/C40H56O6/c1-22(2)39-20-26(24(4)12-14-25-23(3)13-15-28-36(25,7)17-11-18-37(28,8)34(45)46)40(33(39)44)27(21-41)30-35(5,6)16-10-19-38(30,9)31(40)29(42)32(39)43/h12,21-22,25-28,30,42H,3,10-11,13-20H2,1-2,4-9H3,(H,45,46)/b24-12-/t25-,26+,27+,28+,30-,36+,37+,38-,39+,40-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H56O6 |
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Average Mass | 632.8820 Da |
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Monoisotopic Mass | 632.40769 Da |
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IUPAC Name | (1R,4aR,5S,8aR)-5-[(2Z)-3-[(1S,2R,3S,8S,12S,14R)-2-formyl-10-hydroxy-4,4,8-trimethyl-11,15-dioxo-12-(propan-2-yl)tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-9-en-14-yl]but-2-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid |
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Traditional Name | (1R,4aR,5S,8aR)-5-[(2Z)-3-[(1S,2R,3S,8S,12S,14R)-2-formyl-10-hydroxy-12-isopropyl-4,4,8-trimethyl-11,15-dioxotetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadec-9-en-14-yl]but-2-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@]12C[C@H](\C(C)=C/C[C@H]3C(=C)CC[C@@H]4[C@]3(C)CCC[C@@]4(C)C(O)=O)[C@@]3([C@H](C=O)[C@@H]4[C@](C)(CCCC4(C)C)C3=C(O)C1=O)C2=O |
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InChI Identifier | InChI=1S/C40H56O6/c1-22(2)39-20-26(24(4)12-14-25-23(3)13-15-28-36(25,7)17-11-18-37(28,8)34(45)46)40(33(39)44)27(21-41)30-35(5,6)16-10-19-38(30,9)31(40)29(42)32(39)43/h12,21-22,25-28,30,42H,3,10-11,13-20H2,1-2,4-9H3,(H,45,46)/b24-12-/t25-,26+,27+,28+,30-,36+,37+,38-,39+,40-/m0/s1 |
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InChI Key | GWRXARYNUCGPEQ-ZCJNIEHHSA-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
- Cyclohexenone
- Ketone
- Monocarboxylic acid or derivatives
- Enol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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