| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-05-31 16:35:48 UTC |
|---|
| Updated at | 2022-05-31 16:35:48 UTC |
|---|
| NP-MRD ID | NP0137839 |
|---|
| Secondary Accession Numbers | |
|---|
| Natural Product Identification |
|---|
| Common Name | 3-O-Methylellagic acid 3'-O-alpha-rhamnopyranoside |
|---|
| Description | Based on a literature review very few articles have been published on CHEMBL1221847. |
|---|
| Structure | [H]OC1=C([H])C2=C3C(OC(=O)C4=C3C(OC2=O)=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(O[H])=C4[H])=C1OC([H])([H])[H] InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3/t5-,12-,13+,14+,21-/m0/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C21H18O12 |
|---|
| Average Mass | 462.3630 Da |
|---|
| Monoisotopic Mass | 462.07983 Da |
|---|
| IUPAC Name | 6,13-dihydroxy-7-methoxy-14-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione |
|---|
| Traditional Name | 6,13-dihydroxy-7-methoxy-14-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione |
|---|
| CAS Registry Number | 352280-34-3 |
|---|
| SMILES | [H]OC1=C([H])C2=C3C(OC(=O)C4=C3C(OC2=O)=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(O[H])=C4[H])=C1OC([H])([H])[H] |
|---|
| InChI Identifier | InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3/t5-,12-,13+,14+,21-/m0/s1 |
|---|
| InChI Key | UNIJYMVRSKZTJI-HFGFDTQGSA-N |
|---|
| Experimental Spectra |
|---|
|
| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
|---|
|
| Not Available | | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Tannins |
|---|
| Sub Class | Hydrolyzable tannins |
|---|
| Direct Parent | Hydrolyzable tannins |
|---|
| Alternative Parents | |
|---|
| Substituents | - Hydrolyzable tannin
- Ellagic_acid
- Phenolic glycoside
- Hexose monosaccharide
- Isocoumarin
- O-glycosyl compound
- Glycosyl compound
- Coumarin
- Benzopyran
- 1-benzopyran
- 2-benzopyran
- Anisole
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyran
- Oxane
- Monosaccharide
- Benzenoid
- Heteroaromatic compound
- Secondary alcohol
- Lactone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Polyol
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|