Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 12:53:36 UTC |
---|
Updated at | 2022-09-12 12:53:36 UTC |
---|
NP-MRD ID | NP0328966 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 3-[(1r,3'ar,4's,5s,5's)-2,4',5-trimethyl-5-[(2r)-1-[(2z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl]propanoate |
---|
Description | Methyl 3-[(1R,3'aR,4'S,5S,5'S)-2,4',5-trimethyl-5-[(2R)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl]propanoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. methyl 3-[(1r,3'ar,4's,5s,5's)-2,4',5-trimethyl-5-[(2r)-1-[(2z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-5'-(prop-1-en-2-yl)-3',3'a,5',6'-tetrahydro-2'h-spiro[cyclopentane-1,1'-inden]-2-en-4'-yl]propanoate is found in Abies sachalinensis. Based on a literature review very few articles have been published on methyl 3-[(1R,3'aR,4'S,5S,5'S)-2,4',5-trimethyl-5-[(2R)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl]propanoate. |
---|
Structure | COC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C(C)=CC[C@@]3(C)[C@H](C)\C=C3/OC(=O)C(C)=C3)C2=CC[C@H]1C(C)=C InChI=1S/C31H42O4/c1-19(2)24-9-10-26-25(29(24,6)14-13-27(32)34-8)12-16-31(26)21(4)11-15-30(31,7)22(5)18-23-17-20(3)28(33)35-23/h10-11,17-18,22,24-25H,1,9,12-16H2,2-8H3/b23-18-/t22-,24+,25+,29+,30+,31+/m1/s1 |
---|
Synonyms | Value | Source |
---|
Methyl 3-[(1R,3'ar,4's,5S,5's)-2,4',5-trimethyl-5-[(2R)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-5'-(prop-1-en-2-yl)-2',3',3'a,4',5',6'-hexahydrospiro[cyclopentane-1,1'-inden]-2-en-4'-yl]propanoic acid | Generator |
|
---|
Chemical Formula | C31H42O4 |
---|
Average Mass | 478.6730 Da |
---|
Monoisotopic Mass | 478.30831 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)CC[C@]1(C)[C@H]2CC[C@]3(C(C)=CC[C@@]3(C)[C@H](C)\C=C3/OC(=O)C(C)=C3)C2=CC[C@H]1C(C)=C |
---|
InChI Identifier | InChI=1S/C31H42O4/c1-19(2)24-9-10-26-25(29(24,6)14-13-27(32)34-8)12-16-31(26)21(4)11-15-30(31,7)22(5)18-23-17-20(3)28(33)35-23/h10-11,17-18,22,24-25H,1,9,12-16H2,2-8H3/b23-18-/t22-,24+,25+,29+,30+,31+/m1/s1 |
---|
InChI Key | NFGNXLJLYMMNSL-VEIKWZLVSA-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 lactones. These are prenol lipids containing a lactone ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Terpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Terpene lactone
- Sesquiterpenoid
- Fatty acid ester
- 2-furanone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Enol ester
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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 | |
---|