Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:53:24 UTC |
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Updated at | 2022-09-12 16:53:24 UTC |
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NP-MRD ID | NP0330994 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl (2e)-3-(3-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate |
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Description | (3s,4as,5r,6s)-5-ethenyl-1-oxo-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,4ah,5h,6h-pyrano[3,4-c]pyran-3-yl (2e)-3-(3-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate is found in Halenia corniculata. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on 4-(beta-D-Glucopyranosyloxy)-3-hydroxycinnamic acid (3S,4aS,5R,6S)-5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl ester (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840) (PMID: 36130836) (PMID: 36130839). |
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Structure | OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H](OC(=O)\C=C\C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4)OC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C31H38O18/c1-2-13-14-8-21(48-28(42)15(14)11-43-29(13)49-31-27(41)25(39)23(37)19(10-33)46-31)47-20(35)6-4-12-3-5-17(16(34)7-12)44-30-26(40)24(38)22(36)18(9-32)45-30/h2-7,11,13-14,18-19,21-27,29-34,36-41H,1,8-10H2/b6-4+/t13-,14+,18-,19-,21+,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1 |
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Synonyms | Value | Source |
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4-(b-D-Glucopyranosyloxy)-3-hydroxycinnamate (3S,4as,5R,6S)-5-ethenyl-6-(b-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl ester | Generator | 4-(b-D-Glucopyranosyloxy)-3-hydroxycinnamic acid (3S,4as,5R,6S)-5-ethenyl-6-(b-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl ester | Generator | 4-(beta-D-Glucopyranosyloxy)-3-hydroxycinnamate (3S,4as,5R,6S)-5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl ester | Generator | 4-(Β-D-glucopyranosyloxy)-3-hydroxycinnamate (3S,4as,5R,6S)-5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl ester | Generator | 4-(Β-D-glucopyranosyloxy)-3-hydroxycinnamic acid (3S,4as,5R,6S)-5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3-yl ester | Generator |
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Chemical Formula | C31H38O18 |
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Average Mass | 698.6270 Da |
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Monoisotopic Mass | 698.20581 Da |
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IUPAC Name | (3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl (2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate |
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Traditional Name | (3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-3-yl (2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H](OC(=O)\C=C\C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4)OC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C31H38O18/c1-2-13-14-8-21(48-28(42)15(14)11-43-29(13)49-31-27(41)25(39)23(37)19(10-33)46-31)47-20(35)6-4-12-3-5-17(16(34)7-12)44-30-26(40)24(38)22(36)18(9-32)45-30/h2-7,11,13-14,18-19,21-27,29-34,36-41H,1,8-10H2/b6-4+/t13-,14+,18-,19-,21+,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1 |
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InChI Key | QVDOOORJGRQTIB-UKBKFEAESA-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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Classification | Not classified |
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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 | - Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
- Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
- Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
- Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
- Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
- Yu H, Cai G, Wu J, Li Q: Clinical Phenotypic Variability and Significance of Pneumolabyrinth After Tympanum-Penetrating Injury. Ear Nose Throat J. 2022 Sep 21:1455613221128132. doi: 10.1177/01455613221128132. [PubMed:36130836 ]
- Silverman A, Beres S: Child Neurology: Horner Syndrome in an Otherwise Well-Appearing Infant. Neurology. 2022 Sep 21. pii: WNL.0000000000201377. doi: 10.1212/WNL.0000000000201377. [PubMed:36130839 ]
- Harada Y, Wang SH, Juel VC: Clinical Reasoning: A 36-Year-Old Man With Asymmetric Muscle Weakness. Neurology. 2022 Sep 21. pii: WNL.0000000000201379. doi: 10.1212/WNL.0000000000201379. [PubMed:36130838 ]
- Guest O, Memon AA, Chukweubuka A, Zaheer M, Siddiqi N: Robotic low anterior resection for locally advanced rectal cancer - A video vignette. Colorectal Dis. 2022 Sep 21. doi: 10.1111/codi.16345. [PubMed:36130837 ]
- Pellicori P, Kalra PR, Clark AL, Friday JM, Cleland JGF: Chronic kidney disease (CKD) and CKD-ism in heart failure - what a mess! Eur J Heart Fail. 2022 Sep 21. doi: 10.1002/ejhf.2696. [PubMed:36130835 ]
- LOTUS database [Link]
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