Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:06:24 UTC |
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Updated at | 2022-09-07 20:06:24 UTC |
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NP-MRD ID | NP0255561 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate |
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Description | Orbiocrellone A belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate is found in Orbiocrella petchii. It was first documented in 2022 (PMID: 36091400). Based on a literature review a significant number of articles have been published on Orbiocrellone A (PMID: 36087713) (PMID: 36083970) (PMID: 36082849) (PMID: 36088383). |
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Structure | COC(=O)C1=C(O)C(C)=CC(O)=C1C(=O)C1=C(O)C(=CC=C1O)C1=C(O)C(C(=O)C2=C(O)C=C(C)C(O)=C2C(=O)OC)=C(O)C=C1 InChI=1S/C32H26O14/c1-11-9-17(35)19(23(25(11)37)31(43)45-3)29(41)21-15(33)7-5-13(27(21)39)14-6-8-16(34)22(28(14)40)30(42)20-18(36)10-12(2)26(38)24(20)32(44)46-4/h5-10,33-40H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C32H26O14 |
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Average Mass | 634.5460 Da |
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Monoisotopic Mass | 634.13226 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=C(O)C(C)=CC(O)=C1C(=O)C1=C(O)C(=CC=C1O)C1=C(O)C(C(=O)C2=C(O)C=C(C)C(O)=C2C(=O)OC)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C32H26O14/c1-11-9-17(35)19(23(25(11)37)31(43)45-3)29(41)21-15(33)7-5-13(27(21)39)14-6-8-16(34)22(28(14)40)30(42)20-18(36)10-12(2)26(38)24(20)32(44)46-4/h5-10,33-40H,1-4H3 |
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InChI Key | RTZMHEKBIOKYOA-UHFFFAOYSA-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 biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Biphenols |
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Direct Parent | Biphenols |
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Alternative Parents | |
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Substituents | - Biphenol
- Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- Biphenyl
- M-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Salicylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Aryl ketone
- Resorcinol
- O-cresol
- M-cresol
- Hydroquinone
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Dicarboxylic acid or derivatives
- Vinylogous acid
- Methyl ester
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | - O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
- Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
- Polishchuk V, Filatova M, Rusanov E, Shandura M: Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores. Chemistry. 2022 Sep 9. doi: 10.1002/chem.202202168. [PubMed:36082849 ]
- Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
- Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
- LOTUS database [Link]
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