Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 18:46:38 UTC |
---|
Updated at | 2022-04-28 18:46:38 UTC |
---|
NP-MRD ID | NP0073544 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (+)-Hypochoeroside D |
---|
Description | (3AR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (+)-Hypochoeroside D is found in Hypochaeris radicata L. . Based on a literature review very few articles have been published on (3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-3-phenylprop-2-enoate. |
---|
Structure | CC1=C2[C@@H]([C@@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)\C=C\C1=CC=CC=C1)C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC2=O InChI=1S/C30H32O11/c1-14-10-19(39-21(33)9-8-16-6-4-3-5-7-16)23-15(2)29(37)41-28(23)24-17(11-18(32)22(14)24)13-38-30-27(36)26(35)25(34)20(12-31)40-30/h3-9,11,19-20,23-28,30-31,34-36H,2,10,12-13H2,1H3/b9-8+/t19-,20+,23+,24-,25+,26-,27+,28+,30-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(3AR,4S,9as,9BS)-6-methyl-3-methylidene-2,7-dioxo-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl (2E)-3-phenylprop-2-enoic acid | Generator |
|
---|
Chemical Formula | C30H32O11 |
---|
Average Mass | 568.5750 Da |
---|
Monoisotopic Mass | 568.19446 Da |
---|
IUPAC Name | (3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-3-phenylprop-2-enoate |
---|
Traditional Name | (3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-3-phenylprop-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=C2[C@@H]([C@@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)\C=C\C1=CC=CC=C1)C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC2=O |
---|
InChI Identifier | InChI=1S/C30H32O11/c1-14-10-19(39-21(33)9-8-16-6-4-3-5-7-16)23-15(2)29(37)41-28(23)24-17(11-18(32)22(14)24)13-38-30-27(36)26(35)25(34)20(12-31)40-30/h3-9,11,19-20,23-28,30-31,34-36H,2,10,12-13H2,1H3/b9-8+/t19-,20+,23+,24-,25+,26-,27+,28+,30-/m0/s1 |
---|
InChI Key | KPBHRTYOUQHBOW-HTONYCSZSA-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | O-glycosyl compounds |
---|
Alternative Parents | |
---|
Substituents | - Cinnamic acid ester
- Hexose monosaccharide
- Cinnamic acid or derivatives
- O-glycosyl compound
- Styrene
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Oxane
- Monosaccharide
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Alcohol
- 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 | |
---|