Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 11:50:19 UTC |
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Updated at | 2022-09-06 11:50:19 UTC |
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NP-MRD ID | NP0231127 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate |
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Description | Cladochrome A belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. (2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate is found in Cucumis sativus. It was first documented in 2022 (PMID: 36087713). Based on a literature review a significant number of articles have been published on Cladochrome A (PMID: 36083970) (PMID: 36082849) (PMID: 36077915) (PMID: 36051722) (PMID: 36050584) (PMID: 36044365). |
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Structure | COC1=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C12 InChI=1S/C38H42O14/c1-15(39)9-25(43)51-17(3)11-19-27-28-20(12-18(4)52-26(44)10-16(2)40)38(50-8)36(46)30-22(42)14-24(48-6)32(34(28)30)31-23(47-5)13-21(41)29(33(27)31)35(45)37(19)49-7/h13-18,39-40,45-46H,9-12H2,1-8H3/t15?,16?,17-,18-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C38H42O14 |
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Average Mass | 722.7400 Da |
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Monoisotopic Mass | 722.25746 Da |
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IUPAC Name | (2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl 3-hydroxybutanoate |
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Traditional Name | (2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C12 |
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InChI Identifier | InChI=1S/C38H42O14/c1-15(39)9-25(43)51-17(3)11-19-27-28-20(12-18(4)52-26(44)10-16(2)40)38(50-8)36(46)30-22(42)14-24(48-6)32(34(28)30)31-23(47-5)13-21(41)29(33(27)31)35(45)37(19)49-7/h13-18,39-40,45-46H,9-12H2,1-8H3/t15?,16?,17-,18-/m1/s1 |
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InChI Key | YCEPEKJONXSPNV-OPQOLIRYSA-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 perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Perylenequinones |
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Sub Class | Not Available |
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Direct Parent | Perylenequinones |
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Alternative Parents | |
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Substituents | - Perylenequinone
- Phenanthrol
- Anthracene
- Phenanthrene
- 2-naphthol
- 1-naphthol
- Anisole
- Phenol ether
- Alkyl aryl ether
- Fatty acid ester
- Beta-hydroxy acid
- Phenol
- Fatty acyl
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Vinylogous acid
- Vinylogous ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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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 ]
- Keum SH, Kim WS, Ghassemi Nejad J, Lee JS, Jo YH, Park KY, Kim YR, Jo JH, Lee HG: Evaluation of the Feed Nutritional Value of Noni (Morinda citrifolia) Meal for Holstein Dairy Cows. Animals (Basel). 2022 Aug 26;12(17). pii: ani12172196. doi: 10.3390/ani12172196. [PubMed:36077915 ]
- Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
- Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
- Belik AA, Khalyavin DD, Matsushita Y, Yamaura K: Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Inorg Chem. 2022 Sep 12;61(36):14428-14435. doi: 10.1021/acs.inorgchem.2c02343. Epub 2022 Aug 31. [PubMed:36044365 ]
- Siwach P, Sikarwar P, Rajput SA, Antharjanam S, Chandiran AK: The effect of halogenated spacer cations on structural symmetry-breaking in 2D halide double perovskites. Chem Commun (Camb). 2022 Aug 31. doi: 10.1039/d2cc02747j. [PubMed:36043368 ]
- Abukhadijah HJ, Turk-Adawi KI, Dewart N, Grace SL: Qualitative study measuring the usability of the International Cardiac Rehabilitation Registry. BMJ Open. 2022 Aug 29;12(8):e064255. doi: 10.1136/bmjopen-2022-064255. [PubMed:36038174 ]
- Bojko J, Walters E, Burgess A, Behringer DC: Rediscovering "Baculovirus-A" (Johnson, 1976): The complete genome of 'Callinectes sapidus nudivirus'. J Invertebr Pathol. 2022 Aug 27;194:107822. doi: 10.1016/j.jip.2022.107822. [PubMed:36030880 ]
- Menekse Beser D, Oluklu D, Uyan Hendem D, Yildirim M, Tugrul Ersak D, Goncu Ayhan S, Sahin D: Fetal echocardiographic evaluation before and after nifedipine treatment in preterm labor. Echocardiography. 2022 Sep;39(9):1245-1251. doi: 10.1111/echo.15444. Epub 2022 Aug 27. [PubMed:36029144 ]
- Parajuli D, Murali N, K C D, Karki B, Samatha K, Kim AA, Park M, Pant B: Advancements in MXene-Polymer Nanocomposites in Energy Storage and Biomedical Applications. Polymers (Basel). 2022 Aug 22;14(16):3433. doi: 10.3390/polym14163433. [PubMed:36015690 ]
- Ritchie LA, Penson PE, Akpan A, Lip GYH, Lane DA: Integrated Care for Atrial Fibrillation Management: The Role of the Pharmacist. Am J Med. 2022 Dec;135(12):1410-1426. doi: 10.1016/j.amjmed.2022.07.014. Epub 2022 Aug 21. [PubMed:36002045 ]
- Luan Z, Fu Y, Tan Y, Wang Y, Shan B, Li J, Zhou X, Chen W, Liu L, Fu B, Zhang DH, Yang X, Wang X: Observation of Competitive Nonadiabatic Photodissociation Dynamics of H(2)S(+) Cations. J Phys Chem Lett. 2022 Sep 1;13(34):8157-8162. doi: 10.1021/acs.jpclett.2c01892. Epub 2022 Aug 24. [PubMed:36001649 ]
- Orkun O: Description of a novel Babesia sp. genotype from a naturally infected Eurasian lynx (Lynx lynx) in Anatolia, Turkey, with remarks on its morphology and phylogenetic relation to other piroplasmid species. Ticks Tick Borne Dis. 2022 Aug 11;13(6):102026. doi: 10.1016/j.ttbdis.2022.102026. [PubMed:35985208 ]
- LOTUS database [Link]
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