Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 23:55:52 UTC |
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Updated at | 2022-09-11 23:55:52 UTC |
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NP-MRD ID | NP0321624 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate |
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Description | Rhodirubin E belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. It was first documented in 2022 (PMID: 36127124). Based on a literature review a significant number of articles have been published on Rhodirubin E (PMID: 36127111) (PMID: 36127105) (PMID: 36127098) (PMID: 36127063). |
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Structure | CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3/t16?,17?,18?,21?,24?,25?,26-,27?,28?,29?,34-,35?,39?,40?,42+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C42H55NO17 |
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Average Mass | 845.8920 Da |
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Monoisotopic Mass | 845.34700 Da |
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IUPAC Name | methyl (1R,2R,4S)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
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Traditional Name | methyl (1R,2R,4S)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC |
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InChI Identifier | InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3/t16?,17?,18?,21?,24?,25?,26-,27?,28?,29?,34-,35?,39?,40?,42+/m0/s1 |
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InChI Key | VJRAUFKOOPNFIQ-XAYJNONASA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Anthracyclines |
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Sub Class | Not Available |
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Direct Parent | Anthracyclines |
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Alternative Parents | |
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Substituents | - Anthracyclinone-skeleton
- Anthracycline
- Aminoglycoside core
- Tetracenequinone
- Anthracene carboxylic acid
- Anthracene carboxylic acid or derivatives
- 1,4-anthraquinone
- 9,10-anthraquinone
- Anthracene
- 1-naphthalenecarboxylic acid or derivatives
- O-glycosyl compound
- Disaccharide
- Glycosyl compound
- Tetralin
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Amino saccharide
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Oxane
- Tertiary alcohol
- Methyl ester
- Vinylogous acid
- Secondary alcohol
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Ketone
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Amine
- 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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General References | - Thalalla Gamage S, Bortolin-Cavaille ML, Link C, Bryson K, Sas-Chen A, Schwartz S, Cavaille J, Meier JL: Antisense pairing and SNORD13 structure guide RNA cytidine acetylation. RNA. 2022 Sep 20. pii: rna.079254.122. doi: 10.1261/rna.079254.122. [PubMed:36127124 ]
- Xing H, Zhu S, Liu S, Xia M, Jing M, Dong G, Ni W, Li L: Knowledge, attitudes and practices of ICU nurses regarding subsyndromal delirium among 20 hospitals in China: a descriptive cross-sectional survey. BMJ Open. 2022 Sep 20;12(9):e063821. doi: 10.1136/bmjopen-2022-063821. [PubMed:36127111 ]
- Evans C, Evans K, Booth A, Timmons S, Jones N, Nazmeen B, Sunney C, Clowes M, Clancy G, Spiby H: Realist inquiry into Maternity care @ a Distance (ARM@DA): realist review protocol. BMJ Open. 2022 Sep 20;12(9):e062106. doi: 10.1136/bmjopen-2022-062106. [PubMed:36127105 ]
- Gutman CK, Lion KC, Aronson P, Fisher C, Bylund C, McFarlane A, Lou X, Patterson MD, Lababidi A, Fernandez R: Disparities and implicit bias in the management of low-risk febrile infants: a mixed methods study protocol. BMJ Open. 2022 Sep 20;12(9):e063611. doi: 10.1136/bmjopen-2022-063611. [PubMed:36127098 ]
- de Almeida Barros R, Merino-Cabrera Y, Castro JS, da Silva Junior NR, de Oliveira JVA, Schultz H, de Andrade RJ, de Oliveira Ramos HJ, de Almeida Oliveira MG: Bovine pancreatic trypsin inhibitor and soybean Kunitz trypsin inhibitor: Differential effects on proteases and larval development of the soybean pest Anticarsia gemmatalis (Lepidoptera: Noctuidae). Pestic Biochem Physiol. 2022 Oct;187:105188. doi: 10.1016/j.pestbp.2022.105188. Epub 2022 Aug 1. [PubMed:36127063 ]
- LOTUS database [Link]
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