Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 15:44:35 UTC |
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Updated at | 2022-04-28 15:44:35 UTC |
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NP-MRD ID | NP0070371 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Ritterazine E |
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Description | (2S,2''R,3'S,3''S,3''aS,4'R,4''R,4'''R,5S,6'S,6''aR,7'S,8'S,9'R,12'S,15'S,16'R,18'R,24'R,25'S,28'S,29'S,32'R)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',4''',5,5''',5''',7',9',24'-decamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(20'),13',21',34'-tetraen-27'-one belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Ritterazine E is found in Ritterella tokioka. It was first documented in 2022 (PMID: 35487686). Based on a literature review a significant number of articles have been published on (2S,2''R,3'S,3''S,3''aS,4'R,4''R,4'''R,5S,6'S,6''aR,7'S,8'S,9'R,12'S,15'S,16'R,18'R,24'R,25'S,28'S,29'S,32'R)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',4''',5,5''',5''',7',9',24'-decamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0³,¹⁸.0⁴,¹⁵.0⁷,¹⁴.0⁸,¹².0²²,³⁴.0²⁴,³².0²⁵,²⁹]Pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(20'),13',21',34'-tetraen-27'-one (PMID: 35487685) (PMID: 35487684) (PMID: 35487683) (PMID: 35487682). |
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Structure | C[C@@H]1C[C@@]2(O[C@@H]3C[C@]4([C@H]5CC[C@@H]6CC7=C(C[C@@]6(C)[C@H]5CC4=O)N=C4C[C@@H]5C[C@@H](O)[C@H]6[C@@H](C[C@H](O)[C@]8(C)C6=C[C@@H]6O[C@@]9(CC[C@](C)(O)CO9)[C@H](C)[C@]86O)[C@@]5(C)CC4=N7)[C@](C)(O)[C@H]3[C@@H]2C)OC1(C)C InChI=1S/C55H78N2O10/c1-26-21-54(67-46(26,4)5)27(2)45-40(65-54)24-52(51(45,10)62)31-12-11-29-15-35-37(22-48(29,7)32(31)18-42(52)60)57-36-16-30-17-39(58)44-33(49(30,8)23-38(36)56-35)19-41(59)50(9)34(44)20-43-55(50,63)28(3)53(66-43)14-13-47(6,61)25-64-53/h20,26-33,39-41,43-45,58-59,61-63H,11-19,21-25H2,1-10H3/t26-,27+,28+,29-,30-,31+,32+,33-,39-,40-,41+,43+,44+,45+,47+,48-,49+,50+,51-,52-,53+,54-,55-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C55H78N2O10 |
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Average Mass | 927.2330 Da |
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Monoisotopic Mass | 926.56565 Da |
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IUPAC Name | (2S,2''R,3'S,3''S,3''aS,4'R,4''R,4'''R,5S,6'S,6''aR,7'S,8'S,9'R,12'S,15'S,16'R,18'R,24'R,25'S,28'S,29'S,32'R)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',4''',5,5''',5''',7',9',24'-decamethyl-3''a,4'',6'',6''a-tetrahydro-3''H-trispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),13',20',22'(34')-tetraen-27'-one |
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Traditional Name | (2S,2''R,3'S,3''S,3''aS,4'R,4''R,4'''R,5S,6'S,6''aR,7'S,8'S,9'R,12'S,15'S,16'R,18'R,24'R,25'S,28'S,29'S,32'R)-4'',5,6',8',16'-pentahydroxy-3',3'',4'',4''',5,5''',5''',7',9',24'-decamethyl-3'',3''a,6'',6''a-tetrahydrotrispiro[oxane-2,10'-[11]oxa-[21,35]diazanonacyclo[18.15.0.0^{3,18}.0^{4,15}.0^{7,14}.0^{8,12}.0^{22,34}.0^{24,32}.0^{25,29}]pentatriacontane-28',5''-cyclopenta[b]furan-2'',2'''-oxolane]-1'(35'),13',20',22'(34')-tetraen-27'-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@@]2(O[C@@H]3C[C@]4([C@H]5CC[C@@H]6CC7=C(C[C@@]6(C)[C@H]5CC4=O)N=C4C[C@@H]5C[C@@H](O)[C@H]6[C@@H](C[C@H](O)[C@]8(C)C6=C[C@@H]6O[C@@]9(CC[C@](C)(O)CO9)[C@H](C)[C@]86O)[C@@]5(C)CC4=N7)[C@](C)(O)[C@H]3[C@@H]2C)OC1(C)C |
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InChI Identifier | InChI=1S/C55H78N2O10/c1-26-21-54(67-46(26,4)5)27(2)45-40(65-54)24-52(51(45,10)62)31-12-11-29-15-35-37(22-48(29,7)32(31)18-42(52)60)57-36-16-30-17-39(58)44-33(49(30,8)23-38(36)56-35)19-41(59)50(9)34(44)20-43-55(50,63)28(3)53(66-43)14-13-47(6,61)25-64-53/h20,26-33,39-41,43-45,58-59,61-63H,11-19,21-25H2,1-10H3/t26-,27+,28+,29-,30-,31+,32+,33-,39-,40-,41+,43+,44+,45+,47+,48-,49+,50+,51-,52-,53+,54-,55-/m1/s1 |
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InChI Key | CAXQCKNMQDGMFL-DIAHQTNPSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- 7-hydroxysteroid
- 17-hydroxysteroid
- Hydroxysteroid
- 12-hydroxysteroid
- Steroid
- Phenazine
- Ketal
- Pyrazine
- Oxane
- Monosaccharide
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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