Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-10-15 20:46:44 UTC |
---|
Updated at | 2024-10-16 00:00:45 UTC |
---|
NP-MRD ID | NP0341889 |
---|
Natural Product DOI | https://doi.org/10.57994/3377 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 13-carboxyintegric acid |
---|
Description | 13-carboxyintegric acid was first documented in 2023 (PMID: 36990291). Based on a literature review very few articles have been published on 13-carboxyintegric acid. |
---|
Structure | C\C=C\CC(C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(O)=O)[C@@]2(C)C[C@@H](C(=C)C(O)=O)C(=O)C=C12 InChI=1S/C25H32O7/c1-6-7-8-14(2)11-15(3)24(31)32-21-10-9-18(23(29)30)25(5)13-17(16(4)22(27)28)20(26)12-19(21)25/h6-7,11-12,14,17-18,21H,4,8-10,13H2,1-3,5H3,(H,27,28)(H,29,30)/b7-6+,15-11+/t14?,17-,18+,21+,25+/m0/s1 |
---|
Synonyms | Value | Source |
---|
13-Carboxyintegrate | Generator |
|
---|
Chemical Formula | C25H32O7 |
---|
Average Mass | 444.5240 Da |
---|
Monoisotopic Mass | 444.21480 Da |
---|
IUPAC Name | (1S,4R,7S,8aR)-7-(1-carboxyeth-1-en-1-yl)-4-{[(2E,6E)-2,4-dimethylocta-2,6-dienoyl]oxy}-8a-methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid |
---|
Traditional Name | (1S,4R,7S,8aR)-7-(1-carboxyeth-1-en-1-yl)-4-{[(2E,6E)-2,4-dimethylocta-2,6-dienoyl]oxy}-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C\CC(C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(O)=O)[C@@]2(C)C[C@@H](C(=C)C(O)=O)C(=O)C=C12 |
---|
InChI Identifier | InChI=1S/C25H32O7/c1-6-7-8-14(2)11-15(3)24(31)32-21-10-9-18(23(29)30)25(5)13-17(16(4)22(27)28)20(26)12-19(21)25/h6-7,11-12,14,17-18,21H,4,8-10,13H2,1-3,5H3,(H,27,28)(H,29,30)/b7-6+,15-11+/t14?,17-,18+,21+,25+/m0/s1 |
---|
InChI Key | MQRHUIOXBRVMDZ-FOYIZDASSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | sanjeevan.chem@gmail.com | Uppsala University | Sanjeevan Rajendran | 2024-10-15 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600, CD3OD, simulated) | sanjeevan.chem@gmail.com | University of North Texas | Sanjeevan Rajendran | 2024-10-15 | View Spectrum |
| Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
feejeensis | | |
|
---|
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 | |
---|