Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 05:54:17 UTC |
---|
Updated at | 2022-09-07 05:54:17 UTC |
---|
NP-MRD ID | NP0244983 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 5-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate |
---|
Description | Methyl 3-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. methyl 5-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate is found in Osmanthus heterophyllus. Methyl 3-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(C)=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1 InChI=1S/C27H34O15/c1-13(29)38-8-6-15-16(10-21(32)39-7-5-14-3-4-18(30)19(31)9-14)17(25(36)37-2)12-40-26(15)42-27-24(35)23(34)22(33)20(11-28)41-27/h3-4,6,9,12,16,20,22-24,26-28,30-31,33-35H,5,7-8,10-11H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
Methyl 3-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid | Generator |
|
---|
Chemical Formula | C27H34O15 |
---|
Average Mass | 598.5540 Da |
---|
Monoisotopic Mass | 598.18977 Da |
---|
IUPAC Name | methyl 3-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate |
---|
Traditional Name | methyl 5-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(C)=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1 |
---|
InChI Identifier | InChI=1S/C27H34O15/c1-13(29)38-8-6-15-16(10-21(32)39-7-5-14-3-4-18(30)19(31)9-14)17(25(36)37-2)12-40-26(15)42-27-24(35)23(34)22(33)20(11-28)41-27/h3-4,6,9,12,16,20,22-24,26-28,30-31,33-35H,5,7-8,10-11H2,1-2H3 |
---|
InChI Key | YLCGBFYGDVDQTI-UHFFFAOYSA-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, 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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene glycosides |
---|
Direct Parent | Terpene glycosides |
---|
Alternative Parents | |
---|
Substituents | - Terpene glycoside
- O-glycosyl compound
- Glycosyl compound
- Secoiridoid-skeleton
- Aromatic monoterpenoid
- Tyrosol derivative
- Monocyclic monoterpenoid
- Monoterpenoid
- Tricarboxylic acid or derivatives
- Catechol
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Sugar acid
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Primary 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 | |
---|