| Record Information |
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| Version | 2.0 |
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| Created at | 2022-05-31 16:59:42 UTC |
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| Updated at | 2022-05-31 16:59:42 UTC |
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| NP-MRD ID | NP0138134 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3S)-Hydrangenol 8-O-glucoside pentaacetate |
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| Description | (3S)-Hydrangenol 8-O-glucoside pentaacetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on (3S)-Hydrangenol 8-O-glucoside pentaacetate. |
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| Structure | CC(=O)OCC1OC(OC2=CC=CC3=C2C(=O)OC(C3)C2=CC=C(OC(C)=O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C31H32O14/c1-15(32)38-14-25-27(40-17(3)34)28(41-18(4)35)29(42-19(5)36)31(45-25)44-23-8-6-7-21-13-24(43-30(37)26(21)23)20-9-11-22(12-10-20)39-16(2)33/h6-12,24-25,27-29,31H,13-14H2,1-5H3 |
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| Synonyms | | Value | Source |
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| (3S)-Hydrangenol 8-O-glucoside pentaacetic acid | Generator |
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| Chemical Formula | C31H32O14 |
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| Average Mass | 628.5830 Da |
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| Monoisotopic Mass | 628.17921 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | 113270-99-8 |
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| SMILES | CC(=O)OCC1OC(OC2=CC=CC3=C2C(=O)OC(C3)C2=CC=C(OC(C)=O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
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| InChI Identifier | InChI=1S/C31H32O14/c1-15(32)38-14-25-27(40-17(3)34)28(41-18(4)35)29(42-19(5)36)31(45-25)44-23-8-6-7-21-13-24(43-30(37)26(21)23)20-9-11-22(12-10-20)39-16(2)33/h6-12,24-25,27-29,31H,13-14H2,1-5H3 |
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| InChI Key | AVJCERHUOKLBBK-UHFFFAOYSA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Hexacarboxylic acids and derivatives |
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| Direct Parent | Hexacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Hexacarboxylic acid or derivatives
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- 2-benzopyran
- Phenol ester
- Isochromane
- Benzopyran
- Phenoxy compound
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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