Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 23:08:14 UTC |
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Updated at | 2022-09-09 23:08:14 UTC |
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NP-MRD ID | NP0291879 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-hydroxy-2-methyl-4-oxo-6-[(1r,3r,5r,10s,14r,18r)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadeca-11,15-dien-15-yl]heptanoic acid |
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Description | 6-Hydroxy-2-methyl-4-oxo-6-[(1R,3R,5R,10S,14R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]Octadeca-11,15-dien-15-yl]heptanoic acid 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-hydroxy-2-methyl-4-oxo-6-[(1r,3r,5r,10s,14r,18r)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadeca-11,15-dien-15-yl]heptanoic acid is found in Ganoderma annulare. Based on a literature review very few articles have been published on 6-hydroxy-2-methyl-4-oxo-6-[(1R,3R,5R,10S,14R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]Octadeca-11,15-dien-15-yl]heptanoic acid. |
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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(=O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(O)=O InChI=1S/C30H38O8/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/h11-12,15,17,23,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,23+,26-,27?,28-,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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6-Hydroxy-2-methyl-4-oxo-6-[(1R,3R,5R,10S,14R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.0,.0,.0,]octadeca-11,15-dien-15-yl]heptanoate | Generator |
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Chemical Formula | C30H38O8 |
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Average Mass | 526.6260 Da |
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Monoisotopic Mass | 526.25667 Da |
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IUPAC Name | 6-hydroxy-2-methyl-4-oxo-6-[(1R,3R,5R,10S,14R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]heptanoic acid |
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Traditional Name | 6-hydroxy-2-methyl-4-oxo-6-[(1R,3R,5R,10S,14R,18R)-6,6,10,14,18-pentamethyl-7,13,17-trioxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]heptanoic 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(=O)CC[C@]3(C)C4=CC(=O)[C@]12C)C(O)=O |
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InChI Identifier | InChI=1S/C30H38O8/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/h11-12,15,17,23,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,23+,26-,27?,28-,29+,30-/m0/s1 |
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InChI Key | LZUGLYPIDYYQJP-YUVIQOKKSA-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
- Cyclohexenone
- Oxepane
- Beta-hydroxy ketone
- Keto acid
- Tertiary alcohol
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- 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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