Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:46:58 UTC |
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Updated at | 2022-09-05 20:46:58 UTC |
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NP-MRD ID | NP0219697 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,4r,5r,6r)-6-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-(acetyloxy)-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-but-2-enoate |
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Description | Tomentoside III belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2004 (PMID: 15043441). Based on a literature review very few articles have been published on Tomentoside III. |
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Structure | CCO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](OC(C)=O)[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)\C=C\C)[C@H](O)[C@H]2O)C5(C)C)O1 InChI=1S/C40H62O11/c1-9-11-28(43)51-33-25(19-41)49-35(32(45)31(33)44)50-27-12-13-40-20-39(40)15-14-37(7)30-21(3)16-29(46-10-2)48-24(30)18-38(37,8)26(39)17-23(47-22(4)42)34(40)36(27,5)6/h9,11,21,23-27,29-35,41,44-45H,10,12-20H2,1-8H3/b11-9+/t21-,23+,24+,25-,26+,27+,29-,30+,31-,32-,33-,34+,35+,37-,38+,39+,40-/m1/s1 |
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Synonyms | Value | Source |
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6alpha-Acetoxy-23alpha-ethoxy-16beta,23(R)-epoxy-24,25,26,27-tetranor-9,19-cyclolanosta-3-O-(beta-D-(4'-trans-2-butenoyl))xyloside | MeSH |
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Chemical Formula | C40H62O11 |
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Average Mass | 718.9250 Da |
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Monoisotopic Mass | 718.42921 Da |
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IUPAC Name | (2R,3S,4R,5R,6R)-6-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-(acetyloxy)-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-but-2-enoate |
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Traditional Name | (2R,3S,4R,5R,6R)-6-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-(acetyloxy)-8-ethoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-but-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](OC(C)=O)[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)\C=C\C)[C@H](O)[C@H]2O)C5(C)C)O1 |
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InChI Identifier | InChI=1S/C40H62O11/c1-9-11-28(43)51-33-25(19-41)49-35(32(45)31(33)44)50-27-12-13-40-20-39(40)15-14-37(7)30-21(3)16-29(46-10-2)48-24(30)18-38(37,8)26(39)17-23(47-22(4)42)34(40)36(27,5)6/h9,11,21,23-27,29-35,41,44-45H,10,12-20H2,1-8H3/b11-9+/t21-,23+,24+,25-,26+,27+,29-,30+,31-,32-,33-,34+,35+,37-,38+,39+,40-/m1/s1 |
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InChI Key | CPZZZZJNYIRGBJ-DRMPGCMHSA-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid ester
- Saccharolipid
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Fatty acid ester
- Fatty acyl
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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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