| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 15:28:03 UTC |
|---|
| Updated at | 2022-09-12 15:28:04 UTC |
|---|
| NP-MRD ID | NP0330278 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 3-{[(1r,4as,7s,8as,10ar)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2h-phenanthren-1-yl]methoxy}-3-oxopropanoic acid |
|---|
| Description | 3-{[(1r,4as,7s,8as,10ar)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2h-phenanthren-1-yl]methoxy}-3-oxopropanoic acid is found in Helichrysum setosum. Based on a literature review very few articles have been published on 3-{[(1R,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy}-3-oxopropanoic acid. |
|---|
| Structure | C[C@@]1(CC=C2[C@@H](CC[C@H]3[C@](C)(COC(=O)CC(O)=O)CCC[C@]23C)C1)C=C InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,25)/t16-,18-,21-,22-,23+/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| 3-{[(1R,4as,7S,8as,10ar)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy}-3-oxopropanoate | Generator |
|
|---|
| Chemical Formula | C23H34O4 |
|---|
| Average Mass | 374.5210 Da |
|---|
| Monoisotopic Mass | 374.24571 Da |
|---|
| IUPAC Name | 3-{[(1R,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy}-3-oxopropanoic acid |
|---|
| Traditional Name | 3-{[(1R,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy}-3-oxopropanoic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C[C@@]1(CC=C2[C@@H](CC[C@H]3[C@](C)(COC(=O)CC(O)=O)CCC[C@]23C)C1)C=C |
|---|
| InChI Identifier | InChI=1S/C23H34O4/c1-5-21(2)12-9-17-16(14-21)7-8-18-22(3,10-6-11-23(17,18)4)15-27-20(26)13-19(24)25/h5,9,16,18H,1,6-8,10-15H2,2-4H3,(H,24,25)/t16-,18-,21-,22-,23+/m0/s1 |
|---|
| InChI Key | ADRMEPMWXLEIKU-KJYLGWKASA-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 |
|---|
| Classification | Not classified |
|---|
| 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 | |
|---|