Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 20:49:05 UTC |
---|
Updated at | 2022-09-03 20:49:05 UTC |
---|
NP-MRD ID | NP0182179 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 7-hydroxy-7-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
---|
Description | 7-Hydroxy-7-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 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. 7-hydroxy-7-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum luzonicum. 7-Hydroxy-7-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(OC(=O)C=CC3=CC=C(O)C=C3)C(O)(CO)C12 InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
7-Hydroxy-7-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid | Generator |
|
---|
Chemical Formula | C30H40O14 |
---|
Average Mass | 624.6360 Da |
---|
Monoisotopic Mass | 624.24181 Da |
---|
IUPAC Name | 7-hydroxy-7-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
---|
Traditional Name | 7-hydroxy-7-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(OC(=O)C=CC3=CC=C(O)C=C3)C(O)(CO)C12 |
---|
InChI Identifier | InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3 |
---|
InChI Key | VUZLGISBPIEZOX-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
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hexose monosaccharide
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Styrene
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Oxane
- Dicarboxylic acid or derivatives
- Monosaccharide
- Cyclic alcohol
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- 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 | |
---|