Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 01:17:03 UTC |
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Updated at | 2022-04-29 01:17:03 UTC |
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NP-MRD ID | NP0080230 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (-)-Dalmaisiose J |
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Description | Dalmaisiose J belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Dalmaisiose J is found in Polygala dalmaisiana and Polygala myrtifolia. It was first documented in 2022 (PMID: 35490003). Based on a literature review a significant number of articles have been published on Dalmaisiose J (PMID: 35490002) (PMID: 35489710) (PMID: 35489965) (PMID: 35489905). |
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Structure | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1 InChI=1S/C59H66O29/c1-77-36-23-31(11-19-35(36)65)14-22-43(68)83-51-39(26-62)81-58(88-59(28-79-42(67)21-13-30-9-17-34(64)18-10-30)54(46(71)38(25-61)87-59)86-55(76)32-5-3-2-4-6-32)53(85-56-49(74)47(72)44(69)37(24-60)80-56)52(51)84-57-50(75)48(73)45(70)40(82-57)27-78-41(66)20-12-29-7-15-33(63)16-8-29/h2-23,37-40,44-54,56-58,60-65,69-75H,24-28H2,1H3/b20-12+,21-13+,22-14+/t37-,38-,39-,40-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,56+,57+,58-,59+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C59H66O29 |
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Average Mass | 1239.1480 Da |
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Monoisotopic Mass | 1238.36898 Da |
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IUPAC Name | (2S,3S,4R,5R)-4-hydroxy-2-{[(2R,3R,4S,5R,6R)-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate |
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Traditional Name | (2S,3S,4R,5R)-4-hydroxy-2-{[(2R,3R,4S,5R,6R)-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1 |
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InChI Identifier | InChI=1S/C59H66O29/c1-77-36-23-31(11-19-35(36)65)14-22-43(68)83-51-39(26-62)81-58(88-59(28-79-42(67)21-13-30-9-17-34(64)18-10-30)54(46(71)38(25-61)87-59)86-55(76)32-5-3-2-4-6-32)53(85-56-49(74)47(72)44(69)37(24-60)80-56)52(51)84-57-50(75)48(73)45(70)40(82-57)27-78-41(66)20-12-29-7-15-33(63)16-8-29/h2-23,37-40,44-54,56-58,60-65,69-75H,24-28H2,1H3/b20-12+,21-13+,22-14+/t37-,38-,39-,40-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,56+,57+,58-,59+/m1/s1 |
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InChI Key | LXKCJCXLNWANHT-IIWZORNCSA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Coumaric acid ester
- Tetracarboxylic acid or derivatives
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- O-glycosyl compound
- Glycosyl compound
- C-glycosyl compound
- Benzoate ester
- Methoxyphenol
- Benzoic acid or derivatives
- Anisole
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Benzoyl
- Styrene
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Ketal
- Benzenoid
- Oxane
- Fatty acyl
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Oxolane
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Ether
- Primary alcohol
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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General References | - Ovsyannikov RI, Makhnev VY, Zobov NF, Koput J, Tennyson J, Polyansky OL: Highly accurate HF dimer ab initio potential energy surface. J Chem Phys. 2022 Apr 28;156(16):164305. doi: 10.1063/5.0083563. [PubMed:35490002 ]
- Ramin S, Arcelli M, Bouchdoug K, Laumon T, Duflos C, De Jong A, Jaber S, Capdevila X, Charbit J: Driving pressure is not predictive of ARDS outcome in chest trauma patients under mechanical ventilation. Anaesth Crit Care Pain Med. 2022 Apr 27;41(4):101095. doi: 10.1016/j.accpm.2022.101095. [PubMed:35489710 ]
- Procacci P, Guarnieri G: SAMPL9 blind predictions using nonequilibrium alchemical approaches. J Chem Phys. 2022 Apr 28;156(16):164104. doi: 10.1063/5.0086640. [PubMed:35490003 ]
- Liu C, Zha Z, Zhou C, Chen Y, Xia W, Wang YN, Lee HH, Yin Y, Yan M, Chang CW, Chan LC, Qiu Y, Li H, Li CW, Hsu JM, Hsu JL, Wang SC, Ren N, Hung MC: Erratum to 'Ribonuclease 7-driven activation of ROS1 is a potential therapeutic target in hepatocellular carcinoma' [J Hepatol 2021 (907-918)]. J Hepatol. 2022 Aug;77(2):580. doi: 10.1016/j.jhep.2022.04.004. Epub 2022 Apr 27. [PubMed:35489965 ]
- Scott GG, Mariscal DA, Canning D, Heeter RF, Krieger M, Wallace RJ, McGuffey C, Peebles JL, Simpson RA, Stoeckl C, Ma T: Demonstration of plasma mirror capability for the OMEGA Extended Performance laser system. Rev Sci Instrum. 2022 Apr 1;93(4):043006. doi: 10.1063/5.0067467. [PubMed:35489905 ]
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