Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:53:00 UTC |
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Updated at | 2022-09-05 22:53:00 UTC |
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NP-MRD ID | NP0221335 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s,4ar,6s,7r,7as)-4a,7-dihydroxy-7-methyl-6-{[(2e)-3-phenylprop-2-enoyl]oxy}-1-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate |
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Description | Methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. methyl (1s,4ar,6s,7r,7as)-4a,7-dihydroxy-7-methyl-6-{[(2e)-3-phenylprop-2-enoyl]oxy}-1-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate is found in Duranta erecta. Based on a literature review very few articles have been published on methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate. |
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Structure | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@](C)(O)[C@H](C[C@]12O)OC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C34H40O17/c1-17(35)44-16-23-26(46-18(2)36)27(47-19(3)37)28(48-20(4)38)31(49-23)51-32-29-33(5,41)24(14-34(29,42)22(15-45-32)30(40)43-6)50-25(39)13-12-21-10-8-7-9-11-21/h7-13,15,23-24,26-29,31-32,41-42H,14,16H2,1-6H3/b13-12+/t23-,24+,26-,27+,28-,29-,31+,32+,33+,34+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (1S,4ar,6S,7R,7as)-4a,7-dihydroxy-7-methyl-6-{[(2E)-3-phenylprop-2-enoyl]oxy}-1-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylic acid | Generator |
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Chemical Formula | C34H40O17 |
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Average Mass | 720.6770 Da |
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Monoisotopic Mass | 720.22655 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@](C)(O)[C@H](C[C@]12O)OC(=O)\C=C\C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C34H40O17/c1-17(35)44-16-23-26(46-18(2)36)27(47-19(3)37)28(48-20(4)38)31(49-23)51-32-29-33(5,41)24(14-34(29,42)22(15-45-32)30(40)43-6)50-25(39)13-12-21-10-8-7-9-11-21/h7-13,15,23-24,26-29,31-32,41-42H,14,16H2,1-6H3/b13-12+/t23-,24+,26-,27+,28-,29-,31+,32+,33+,34+/m1/s1 |
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InChI Key | HKVVAFTVFHYNTQ-NYTTXUCASA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six 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 | Hexacarboxylic acids and derivatives |
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Direct Parent | Hexacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexacarboxylic acid or derivatives
- Iridoid o-glycoside
- Terpene glycoside
- Cinnamic acid or derivatives
- Hexose monosaccharide
- Cinnamic acid ester
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Aromatic monoterpenoid
- Monoterpenoid
- Bicyclic monoterpenoid
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Monosaccharide
- Oxane
- Cyclic alcohol
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Tertiary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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