Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 21:03:29 UTC |
---|
Updated at | 2022-04-28 21:03:29 UTC |
---|
NP-MRD ID | NP0075831 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Tenuifoliose I |
---|
Description | (2S,3S,4R,5S)-2-{[(2R,3S,4R,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6S)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Tenuifoliose I is found in Polygala amarella and Polygala tenuifolia Willd. . Based on a literature review very few articles have been published on (2S,3S,4R,5S)-2-{[(2R,3S,4R,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6S)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate. |
---|
Structure | CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)O[C@H](COC(C)=O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C59H72O33/c1-26(63)79-23-36-42(71)50(87-55-46(75)44(73)40(69)33(20-60)82-55)48(77)57(84-36)88-51-49(86-39(68)19-13-29-10-16-32(66)17-11-29)37(24-80-27(2)64)85-58(52(51)89-56-47(76)45(74)41(70)34(21-61)83-56)92-59(25-81-38(67)18-12-28-8-14-31(65)15-9-28)53(43(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-62,65-66,69-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34+,35-,36-,37+,40-,41-,42+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,55+,56-,57-,58+,59-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S,3S,4R,5S)-2-{[(2R,3S,4R,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6S)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoic acid | Generator |
|
---|
Chemical Formula | C59H72O33 |
---|
Average Mass | 1309.1920 Da |
---|
Monoisotopic Mass | 1308.39558 Da |
---|
IUPAC Name | (2S,3S,4R,5S)-2-{[(2R,3S,4R,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6S)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate |
---|
Traditional Name | (2S,3S,4R,5S)-2-{[(2R,3S,4R,5R,6R)-6-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5R,6S)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@@H](CO)[C@@H](O)[C@@H]3OC(=O)C3=CC=CC=C3)O[C@H](COC(C)=O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C59H72O33/c1-26(63)79-23-36-42(71)50(87-55-46(75)44(73)40(69)33(20-60)82-55)48(77)57(84-36)88-51-49(86-39(68)19-13-29-10-16-32(66)17-11-29)37(24-80-27(2)64)85-58(52(51)89-56-47(76)45(74)41(70)34(21-61)83-56)92-59(25-81-38(67)18-12-28-8-14-31(65)15-9-28)53(43(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-62,65-66,69-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34+,35-,36-,37+,40-,41-,42+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,55+,56-,57-,58+,59-/m0/s1 |
---|
InChI Key | IMBDWRYPYUQSAB-YVLPDZSJSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Oligosaccharides |
---|
Alternative Parents | |
---|
Substituents | - Oligosaccharide
- Pentacarboxylic acid or derivatives
- Coumaric acid ester
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- C-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Styrene
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Phenol
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 | |
---|