Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:21:54 UTC |
---|
Updated at | 2022-09-09 22:21:54 UTC |
---|
NP-MRD ID | NP0291319 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3as,4s,7s,8as)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-3ah,4h,7h,8h,8ah-cyclohepta[b]furan-4-yl acetate |
---|
Description | (3AS,4S,7S,8aS)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl acetate belongs to the class of organic compounds known as xanthanolides. These are sesquiterpenoids with a structure based on the xanthanolide skeleton consistsing of a cycloheptane ring usually attached to a four-carbon chain (at carbon 1 ) and a methyl group (at carbon 10), and fused to a five-member lactone ring (sharing carbons 7 and 8). The lactone ring can be conjugated with a methyl or methylene group at position 11. (3as,4s,7s,8as)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-3ah,4h,7h,8h,8ah-cyclohepta[b]furan-4-yl acetate is found in Pentanema britannicum. Based on a literature review very few articles have been published on (3aS,4S,7S,8aS)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl acetate. |
---|
Structure | C[C@H]1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(C)=O)C=C1CCC(C)=O InChI=1S/C17H22O5/c1-9-7-14-16(11(3)17(20)22-14)15(21-12(4)19)8-13(9)6-5-10(2)18/h8-9,14-16H,3,5-7H2,1-2,4H3/t9-,14-,15-,16-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(3AS,4S,7S,8as)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3ah,4H,7H,8H,8ah-cyclohepta[b]furan-4-yl acetic acid | Generator |
|
---|
Chemical Formula | C17H22O5 |
---|
Average Mass | 306.3580 Da |
---|
Monoisotopic Mass | 306.14672 Da |
---|
IUPAC Name | (3aS,4S,7S,8aS)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl acetate |
---|
Traditional Name | (3aS,4S,7S,8aS)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-3aH,4H,7H,8H,8aH-cyclohepta[b]furan-4-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(C)=O)C=C1CCC(C)=O |
---|
InChI Identifier | InChI=1S/C17H22O5/c1-9-7-14-16(11(3)17(20)22-14)15(21-12(4)19)8-13(9)6-5-10(2)18/h8-9,14-16H,3,5-7H2,1-2,4H3/t9-,14-,15-,16-/m0/s1 |
---|
InChI Key | MLXCWANLSPBFEG-JTXWPSEQSA-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 xanthanolides. These are sesquiterpenoids with a structure based on the xanthanolide skeleton consistsing of a cycloheptane ring usually attached to a four-carbon chain (at carbon 1 ) and a methyl group (at carbon 10), and fused to a five-member lactone ring (sharing carbons 7 and 8). The lactone ring can be conjugated with a methyl or methylene group at position 11. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Xanthanolides |
---|
Alternative Parents | |
---|
Substituents | - Xanthanolide-skeleton
- Sesquiterpenoid
- Xanthane sesquiterpenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Lactone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen 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 | |
---|