Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 02:40:08 UTC |
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Updated at | 2021-07-15 16:51:58 UTC |
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NP-MRD ID | NP0005425 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid |
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Provided By | NPAtlas |
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Description | (5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7β,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid is found in Ganoderma applanatum. It was first documented in 2004 (PMID: 15270562). Based on a literature review very few articles have been published on (5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid. |
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Structure | [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)[C@@]2(C3=C(C(=O)C([H])([H])[C@@]12C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H] InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,17-,18+,19-,21-,28-,29+,30-/m1/s1 |
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Synonyms | Value | Source |
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(5E)-4-Hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoate | Generator | 7b,23XI-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oate | Generator | 7b,23XI-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oic acid | Generator | 7beta,23XI-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oate | Generator | 7Β,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oate | Generator | 7Β,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-Oic acid | Generator |
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Chemical Formula | C30H42O7 |
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Average Mass | 514.6590 Da |
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Monoisotopic Mass | 514.29305 Da |
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IUPAC Name | (2R,4S,5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid |
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Traditional Name | (2R,4S,5E)-4-hydroxy-6-[(2R,7S,9R,11S,14S,15S)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(O)\C=C(/C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(O)=O |
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InChI Identifier | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,17?,18-,19+,21+,28+,29-,30+/m0/s1 |
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InChI Key | GYRZOSZQWPIJBT-IXLZPATDSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 acid
- 3-oxo-5-beta-steroid
- 7-hydroxysteroid
- Oxosteroid
- 15-oxosteroid
- 11-oxosteroid
- Hydroxysteroid
- 3-oxosteroid
- Steroid
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Cyclohexenone
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Cyclic ketone
- Secondary alcohol
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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