| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 06:17:08 UTC |
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| Updated at | 2022-04-28 06:17:08 UTC |
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| NP-MRD ID | NP0061513 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | CP 120509 |
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| Description | 2-[(2R,3S,4R,5S,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'S,3'S,5S,5'S)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-{[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. CP 120509 is found in Actinomadura roseirufa and Actinomadura roseorufa mutant 2634-606. Based on a literature review very few articles have been published on 2-[(2R,3S,4R,5S,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'S,3'S,5S,5'S)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-{[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid. |
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| Structure | CO[C@@H]1CC[C@@H](O[C@H]2C[C@H](O[C@@H]2[C@@]2(C)CC[C@H](O2)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H]3O[C@](O)(CC(O)=O)[C@@H](C)[C@@H](O)[C@@H]3OC)O2)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)O[C@H]1C InChI=1S/C45H76O17/c1-22-17-23(2)45(52,21-46)60-36(22)30-18-31(56-34-12-11-29(53-9)27(6)55-34)40(57-30)42(8)14-13-32(58-42)41(7)15-16-43(62-41)19-28(47)24(3)37(59-43)25(4)38-39(54-10)35(50)26(5)44(51,61-38)20-33(48)49/h22-32,34-40,46-47,50-52H,11-21H2,1-10H3,(H,48,49)/t22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-/m0/s1 |
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| Synonyms | | Value | Source |
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| 2-[(2R,3S,4R,5S,6S)-2,4-Dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2's,3's,5S,5's)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-{[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetate | Generator |
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| Chemical Formula | C45H76O17 |
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| Average Mass | 889.0860 Da |
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| Monoisotopic Mass | 888.50825 Da |
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| IUPAC Name | 2-[(2R,3S,4R,5S,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'S,3'S,5S,5'S)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-{[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid |
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| Traditional Name | [(2R,3S,4R,5S,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2R,2'S,3'S,5S,5'S)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-{[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@H]1CC[C@@H](O[C@H]2C[C@H](O[C@@H]2[C@@]2(C)CC[C@H](O2)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H]3O[C@](O)(CC(O)=O)[C@@H](C)[C@@H](O)[C@@H]3OC)O2)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)O[C@H]1C |
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| InChI Identifier | InChI=1S/C45H76O17/c1-22-17-23(2)45(52,21-46)60-36(22)30-18-31(56-34-12-11-29(53-9)27(6)55-34)40(57-30)42(8)14-13-32(58-42)41(7)15-16-43(62-41)19-28(47)24(3)37(59-43)25(4)38-39(54-10)35(50)26(5)44(51,61-38)20-33(48)49/h22-32,34-40,46-47,50-52H,11-21H2,1-10H3,(H,48,49)/t22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-/m0/s1 |
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| InChI Key | FXUXPMFVBFGFSH-IZTGJLBNSA-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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | C-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - C-glycosyl compound
- Ketal
- Oxane
- Monosaccharide
- Tetrahydrofuran
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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