Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 02:17:08 UTC |
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Updated at | 2022-09-03 02:17:08 UTC |
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NP-MRD ID | NP0166841 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-[(1r,3r,5r,7s,10s,13s,14r,18r)-7,13-dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid |
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Description | Applanoxidic acid H, also known as applanoxidate H, belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 6-[(1r,3r,5r,7s,10s,13s,14r,18r)-7,13-dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid is found in Ganoderma applanatum. Based on a literature review very few articles have been published on Applanoxidic acid H. |
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Structure | CC(CC(=O)CC(C)(O)C1=CC(=O)[C@@]2(C)[C@@]34O[C@@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)C4=C[C@H](O)[C@]12C)C(O)=O InChI=1S/C30H42O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,20-21,23,32-33,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,20-,21-,23+,26-,27?,28-,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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Applanoxidate H | Generator |
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Chemical Formula | C30H42O8 |
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Average Mass | 530.6580 Da |
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Monoisotopic Mass | 530.28797 Da |
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IUPAC Name | 6-[(1R,3R,5R,7S,10S,13S,14R,18R)-7,13-dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid |
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Traditional Name | 6-[(1R,3R,5R,7S,10S,13S,14R,18R)-7,13-dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(=O)CC(C)(O)C1=CC(=O)[C@@]2(C)[C@@]34O[C@@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)C4=C[C@H](O)[C@]12C)C(O)=O |
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InChI Identifier | InChI=1S/C30H42O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,20-21,23,32-33,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,20-,21-,23+,26-,27?,28-,29+,30-/m0/s1 |
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InChI Key | QZIICLRJPWBMPH-KRVPUEPLSA-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 bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Bile acids, alcohols and derivatives |
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Direct Parent | Bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Bile acid, alcohol, or derivatives
- Medium-chain keto acid
- Gamma-keto acid
- Oxepane
- Beta-hydroxy ketone
- Keto acid
- Cyclic alcohol
- Tertiary alcohol
- Ketone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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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