Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 05:29:39 UTC |
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Updated at | 2022-09-10 05:29:39 UTC |
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NP-MRD ID | NP0296105 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3s,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid |
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Description | (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]Heptadecane-9-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1r,2r,5s,8s,9s,10r,11s,12r,13s)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2r,3s,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid is found in Phaseolus coccineus. Based on a literature review very few articles have been published on (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]Heptadecane-9-carboxylic acid. |
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Structure | C[C@]12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O)OC2=O InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32)/t10-,11-,12+,13+,14+,15-,16-,17+,18-,20+,22-,23-,24-,25+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadecane-9-carboxylate | Generator |
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Chemical Formula | C25H34O12 |
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Average Mass | 526.5350 Da |
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Monoisotopic Mass | 526.20503 Da |
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IUPAC Name | (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid |
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Traditional Name | (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@]12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]1O)OC2=O |
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InChI Identifier | InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32)/t10-,11-,12+,13+,14+,15-,16-,17+,18-,20+,22-,23-,24-,25+/m0/s1 |
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InChI Key | RWSSUUKUVKNZLZ-JRMVCPQSSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- 20-norgibberellane-6-carboxylic acid
- 20-norgibberellane diterpenoid
- Diterpenoid
- Diterpene lactone
- Gibberellin
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Caprolactone
- Oxepane
- Monosaccharide
- Gamma butyrolactone
- Oxane
- Dicarboxylic acid or derivatives
- Fatty acyl
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Lactone
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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