| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 06:24:19 UTC |
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| Updated at | 2022-04-28 06:24:19 UTC |
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| NP-MRD ID | NP0061656 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Mycinamicin X |
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| Description | (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Mycinamicin X is found in Micromonospora griseorubida. Based on a literature review very few articles have been published on (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]Heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid. |
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| Structure | CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H](C)C[C@H](C)C(=O)C[C@H](SC[C@H](NC(C)=O)C(O)=O)[C@@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@H]1OC InChI=1S/C42H70N2O15S/c1-12-30-26(18-54-42-39(53-11)38(52-10)33(48)24(6)56-42)36-37(58-36)31(60-19-27(40(50)51)43-25(7)45)17-29(46)21(3)15-22(4)35(20(2)13-14-32(47)57-30)59-41-34(49)28(44(8)9)16-23(5)55-41/h13-14,20-24,26-28,30-31,33-39,41-42,48-49H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13+/t20-,21-,22+,23+,24-,26+,27-,28+,30+,31-,33+,34-,35+,36+,37-,38-,39+,41-,42+/m0/s1 |
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| Synonyms | | Value | Source |
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| (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoate | Generator | | (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoate | Generator | | (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulphanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid | Generator |
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| Chemical Formula | C42H70N2O15S |
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| Average Mass | 875.0800 Da |
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| Monoisotopic Mass | 874.44969 Da |
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| IUPAC Name | (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-acetamidopropanoic acid |
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| Traditional Name | (2R)-3-{[(1R,2R,3R,6E,8S,9S,10R,12S,15S,16R)-9-{[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-({[(2R,3R,4S,5R,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl}-2-acetamidopropanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H](C)C[C@H](C)C(=O)C[C@H](SC[C@H](NC(C)=O)C(O)=O)[C@@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@H]1OC |
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| InChI Identifier | InChI=1S/C42H70N2O15S/c1-12-30-26(18-54-42-39(53-11)38(52-10)33(48)24(6)56-42)36-37(58-36)31(60-19-27(40(50)51)43-25(7)45)17-29(46)21(3)15-22(4)35(20(2)13-14-32(47)57-30)59-41-34(49)28(44(8)9)16-23(5)55-41/h13-14,20-24,26-28,30-31,33-39,41-42,48-49H,12,15-19H2,1-11H3,(H,43,45)(H,50,51)/b14-13+/t20-,21-,22+,23+,24-,26+,27-,28+,30+,31-,33+,34-,35+,36+,37-,38-,39+,41-,42+/m0/s1 |
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| InChI Key | AUJBLORQUYXAHV-JOPWTSNBSA-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 aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. |
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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 | Aminoglycosides |
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| Alternative Parents | |
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| Substituents | - Aminoglycoside core
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Cysteine or derivatives
- O-glycosyl compound
- Glycosyl compound
- Alpha-amino acid or derivatives
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Amino acid
- Cyclic ketone
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- 1,2-aminoalcohol
- Oxacycle
- Organoheterocyclic compound
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Thioether
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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