Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 01:28:33 UTC |
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Updated at | 2022-04-28 01:28:34 UTC |
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NP-MRD ID | NP0055414 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Subulin |
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Description | (2Z)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton. Subulin is found in Amomum subulatum . Based on a literature review very few articles have been published on (2Z)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one. |
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Structure | COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)=CC2=C1C(=O)\C(O2)=C\C1=CC(O)=C(O)C(O)=C1 InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3/b16-5-/t9-,17-,19+,22+,23-,24-,25-,26-,27+,28-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C28H32O16 |
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Average Mass | 624.5480 Da |
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Monoisotopic Mass | 624.16903 Da |
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IUPAC Name | (2Z)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one |
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Traditional Name | (2Z)-6-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)=CC2=C1C(=O)\C(O2)=C\C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3/b16-5-/t9-,17-,19+,22+,23-,24-,25-,26-,27+,28-/m1/s1 |
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InChI Key | VNQWBHCOIDFEBH-ZBJGMORYSA-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 aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Aurone O-glycosides |
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Alternative Parents | |
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Substituents | - Aurone-6-o-glycoside
- Aurone
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Coumaran
- Pyrogallol derivative
- Benzofuran
- Benzenetriol
- Aryl ketone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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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