Record Information |
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Version | 2.0 |
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Created at | 2022-06-29 18:33:17 UTC |
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Updated at | 2022-06-29 18:33:17 UTC |
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NP-MRD ID | NP0138724 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Trachelogenin 4'-O-beta-gentiobioside |
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Description | Trachelogenin 4'-O-beta-gentiobioside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Trachelogenin 4'-O-beta-gentiobioside is found in Trachelospermum asiaticum and Trachelospermum jasminoides. It was first documented in 2012 (PMID: 22993985). Based on a literature review very few articles have been published on Trachelogenin 4'-O-beta-gentiobioside. |
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Structure | COC1=C(OC)C=C(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1 InChI=1S/C33H44O17/c1-43-18-6-4-15(9-20(18)44-2)8-17-13-47-32(41)33(17,42)11-16-5-7-19(21(10-16)45-3)48-31-29(40)27(38)25(36)23(50-31)14-46-30-28(39)26(37)24(35)22(12-34)49-30/h4-7,9-10,17,22-31,34-40,42H,8,11-14H2,1-3H3/t17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,33-/m0/s1 |
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Synonyms | Value | Source |
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Trachelogenin 4'-O-b-gentiobioside | Generator | Trachelogenin 4'-O-β-gentiobioside | Generator |
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Chemical Formula | C33H44O17 |
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Average Mass | 712.6980 Da |
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Monoisotopic Mass | 712.25785 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | 106647-13-6 |
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SMILES | COC1=C(OC)C=C(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C33H44O17/c1-43-18-6-4-15(9-20(18)44-2)8-17-13-47-32(41)33(17,42)11-16-5-7-19(21(10-16)45-3)48-31-29(40)27(38)25(36)23(50-31)14-46-30-28(39)26(37)24(35)22(12-34)49-30/h4-7,9-10,17,22-31,34-40,42H,8,11-14H2,1-3H3/t17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,33-/m0/s1 |
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InChI Key | IQCQVYHOIJUWFV-WWWLVXCOSA-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan glycosides |
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Sub Class | Not Available |
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Direct Parent | Lignan glycosides |
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Alternative Parents | |
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Substituents | - Lignan glycoside
- Dibenzylbutyrolactone
- Lignan lactone
- Tetrahydrofuran lignan
- 9,9p-epoxylignan
- Furanoid lignan
- Fatty acyl glycoside
- Phenolic glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Dimethoxybenzene
- O-dimethoxybenzene
- Methoxybenzene
- Anisole
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Gamma butyrolactone
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Oxane
- Tertiary alcohol
- Oxolane
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Ether
- Carbonyl group
- Primary alcohol
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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