| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 14:11:38 UTC |
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| Updated at | 2022-09-08 14:11:38 UTC |
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| NP-MRD ID | NP0268914 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl acetate |
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| Description | 4-Hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4-hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl acetate is found in Eurycoma longifolia. 4-Hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)=CCCC(C)(O)C1CCC(C)(O1)C(O)CCC(OC(C)=O)C1(C)CCC(O1)C(C)(O)CCC=C(C)C InChI=1S/C32H56O7/c1-22(2)12-10-18-29(6,35)26-16-20-31(8,38-26)25(34)14-15-28(37-24(5)33)32(9)21-17-27(39-32)30(7,36)19-11-13-23(3)4/h12-13,25-28,34-36H,10-11,14-21H2,1-9H3 |
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| Synonyms | | Value | Source |
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| 4-Hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl acetic acid | Generator |
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| Chemical Formula | C32H56O7 |
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| Average Mass | 552.7930 Da |
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| Monoisotopic Mass | 552.40260 Da |
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| IUPAC Name | 4-hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl acetate |
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| Traditional Name | 4-hydroxy-1,4-bis[5-(2-hydroxy-6-methylhept-5-en-2-yl)-2-methyloxolan-2-yl]butyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCCC(C)(O)C1CCC(C)(O1)C(O)CCC(OC(C)=O)C1(C)CCC(O1)C(C)(O)CCC=C(C)C |
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| InChI Identifier | InChI=1S/C32H56O7/c1-22(2)12-10-18-29(6,35)26-16-20-31(8,38-26)25(34)14-15-28(37-24(5)33)32(9)21-17-27(39-32)30(7,36)19-11-13-23(3)4/h12-13,25-28,34-36H,10-11,14-21H2,1-9H3 |
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| InChI Key | OWELNYSCYCAGMZ-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
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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