Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 13:21:35 UTC |
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Updated at | 2022-09-09 13:21:35 UTC |
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NP-MRD ID | NP0285267 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,4s)-4-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]oxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid |
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Description | (3R,4S)-4-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]oxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (3r,4s)-4-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]oxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid is found in Cryptoporus volvatus. Based on a literature review very few articles have been published on (3R,4S)-4-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]oxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoic acid. |
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Structure | COC(=O)[C@H](CC(O)=O)[C@H](O[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C(=O)OC InChI=1S/C22H34O7/c1-13-8-9-15-21(2,3)10-7-11-22(15,4)18(13)29-17(20(26)28-6)14(12-16(23)24)19(25)27-5/h14-15,17-18H,1,7-12H2,2-6H3,(H,23,24)/t14-,15+,17+,18+,22+/m1/s1 |
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Synonyms | Value | Source |
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(3R,4S)-4-{[(1S,4as,8as)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]oxy}-5-methoxy-3-(methoxycarbonyl)-5-oxopentanoate | Generator |
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Chemical Formula | C22H34O7 |
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Average Mass | 410.5070 Da |
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Monoisotopic Mass | 410.23045 Da |
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IUPAC Name | (3R,4S)-4-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]oxy}-5-methoxy-3-(methyl carboxy)-5-oxopentanoic acid |
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Traditional Name | (3R,4S)-4-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]oxy}-5-methoxy-3-(methyl carboxy)-5-oxopentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H](CC(O)=O)[C@H](O[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C(=O)OC |
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InChI Identifier | InChI=1S/C22H34O7/c1-13-8-9-15-21(2,3)10-7-11-22(15,4)18(13)29-17(20(26)28-6)14(12-16(23)24)19(25)27-5/h14-15,17-18H,1,7-12H2,2-6H3,(H,23,24)/t14-,15+,17+,18+,22+/m1/s1 |
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InChI Key | KKBSYSFIUSBXPW-CCYWLQMISA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Monosaccharide
- Methyl ester
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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