Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 23:17:29 UTC |
---|
Updated at | 2022-09-05 23:17:29 UTC |
---|
NP-MRD ID | NP0221657 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3r)-2-hydroxy-3-methylpentanoate |
---|
Description | Argentinic acid A methyl ester belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (3s,3as,5ar,6r,7r,9r,9ar)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3s,5s)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-9-yl (2r,3r)-2-hydroxy-3-methylpentanoate is found in Aglaia argentea. Based on a literature review very few articles have been published on argentinic acid A methyl ester. |
---|
Structure | CC[C@@H](C)[C@@H](O)C(=O)O[C@@H]1C[C@@H](C(C)(C)O)[C@](C)(CCC(=O)OC)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)[C@H]1CO[C@@H](C1)C=C(C)C InChI=1S/C37H60O7/c1-11-23(4)32(39)33(40)44-30-20-29(34(5,6)41)36(8,17-15-31(38)42-10)28-14-16-35(7)26(12-13-27(35)37(28,30)9)24-19-25(43-21-24)18-22(2)3/h13,18,23-26,28-30,32,39,41H,11-12,14-17,19-21H2,1-10H3/t23-,24-,25-,26+,28-,29+,30-,32-,35+,36-,37+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C37H60O7 |
---|
Average Mass | 616.8800 Da |
---|
Monoisotopic Mass | 616.43390 Da |
---|
IUPAC Name | (3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-9-yl (2R,3R)-2-hydroxy-3-methylpentanoate |
---|
Traditional Name | (3S,3aS,5aR,6R,7R,9R,9aR)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-9-yl (2R,3R)-2-hydroxy-3-methylpentanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC[C@@H](C)[C@@H](O)C(=O)O[C@@H]1C[C@@H](C(C)(C)O)[C@](C)(CCC(=O)OC)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)[C@H]1CO[C@@H](C1)C=C(C)C |
---|
InChI Identifier | InChI=1S/C37H60O7/c1-11-23(4)32(39)33(40)44-30-20-29(34(5,6)41)36(8,17-15-31(38)42-10)28-14-16-35(7)26(12-13-27(35)37(28,30)9)24-19-25(43-21-24)18-22(2)3/h13,18,23-26,28-30,32,39,41H,11-12,14-17,19-21H2,1-10H3/t23-,24-,25-,26+,28-,29+,30-,32-,35+,36-,37+/m1/s1 |
---|
InChI Key | SCOHMQDRAZPUAU-BTQQQVBHSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Sesquiterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Monosaccharide
- Fatty acyl
- Oxolane
- Methyl ester
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|