Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 17:13:09 UTC |
---|
Updated at | 2022-09-04 17:13:10 UTC |
---|
NP-MRD ID | NP0198726 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4-{[(1r,4as,5r,8as)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}-4-oxobutanoic acid |
---|
Description | Succinic acid hydrogen [[[(1R,4abeta)-1-[2-(3-furyl)ethyl]-2-methylene-5beta,8aalpha-dimethyldecahydronaphthalen]-5alpha-yl]methyl] ester belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on Succinic acid hydrogen [[[(1R,4abeta)-1-[2-(3-furyl)ethyl]-2-methylene-5beta,8aalpha-dimethyldecahydronaphthalen]-5alpha-yl]methyl] ester. |
---|
Structure | C[C@@]1(COC(=O)CCC(O)=O)CCC[C@@]2(C)[C@H](CCC3=COC=C3)C(=C)CC[C@H]12 InChI=1S/C24H34O5/c1-17-5-8-20-23(2,16-29-22(27)10-9-21(25)26)12-4-13-24(20,3)19(17)7-6-18-11-14-28-15-18/h11,14-15,19-20H,1,4-10,12-13,16H2,2-3H3,(H,25,26)/t19-,20-,23+,24+/m1/s1 |
---|
Synonyms | Value | Source |
---|
Succinate hydrogen [[[(1R,4abeta)-1-[2-(3-furyl)ethyl]-2-methylene-5b,8aalpha-dimethyldecahydronaphthalen]-5a-yl]methyl] ester | Generator | Succinate hydrogen [[[(1R,4abeta)-1-[2-(3-furyl)ethyl]-2-methylene-5beta,8aalpha-dimethyldecahydronaphthalen]-5alpha-yl]methyl] ester | Generator | Succinate hydrogen [[[(1R,4abeta)-1-[2-(3-furyl)ethyl]-2-methylene-5β,8aalpha-dimethyldecahydronaphthalen]-5α-yl]methyl] ester | Generator | Succinic acid hydrogen [[[(1R,4abeta)-1-[2-(3-furyl)ethyl]-2-methylene-5b,8aalpha-dimethyldecahydronaphthalen]-5a-yl]methyl] ester | Generator | Succinic acid hydrogen [[[(1R,4abeta)-1-[2-(3-furyl)ethyl]-2-methylene-5β,8aalpha-dimethyldecahydronaphthalen]-5α-yl]methyl] ester | Generator |
|
---|
Chemical Formula | C24H34O5 |
---|
Average Mass | 402.5310 Da |
---|
Monoisotopic Mass | 402.24062 Da |
---|
IUPAC Name | 4-{[(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}-4-oxobutanoic acid |
---|
Traditional Name | 4-{[(1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}-4-oxobutanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@]1(COC(=O)CCC(O)=O)CCC[C@@]2(C)[C@H](CCC3=COC=C3)C(=C)CC[C@H]12 |
---|
InChI Identifier | InChI=1S/C24H34O5/c1-17-5-8-20-23(2,16-29-22(27)10-9-21(25)26)12-4-13-24(20,3)19(17)7-6-18-11-14-28-15-18/h11,14-15,19-20H,1,4-10,12-13,16H2,2-3H3,(H,25,26)/t19-,20-,23+,24+/m1/s1 |
---|
InChI Key | REEAMKRJVSFATG-CHOVIJNXSA-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Colensane and clerodane diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Clerodane diterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Heteroaromatic compound
- Furan
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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 | |
---|