Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 23:59:55 UTC |
---|
Updated at | 2022-09-03 23:59:55 UTC |
---|
NP-MRD ID | NP0184779 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1r,4ar,5s,6s,8s,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6-hydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-8-yl 2-methylbutanoate |
---|
Description | Scupolin A belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Scupolin A. |
---|
Structure | CCC(C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC[C@]3(CO3)[C@]12CO InChI=1S/C27H40O9/c1-6-16(2)23(31)36-21-12-24(4,32)25(5,19-8-7-9-26(15-34-26)27(19,21)14-28)20(35-17(3)29)10-18-11-22(30)33-13-18/h11,16,19-21,28,32H,6-10,12-15H2,1-5H3/t16?,19-,20+,21+,24+,25+,26+,27+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H40O9 |
---|
Average Mass | 508.6080 Da |
---|
Monoisotopic Mass | 508.26723 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC(C)C(=O)O[C@H]1C[C@](C)(O)[C@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@H]2CCC[C@]3(CO3)[C@]12CO |
---|
InChI Identifier | InChI=1S/C27H40O9/c1-6-16(2)23(31)36-21-12-24(4,32)25(5,19-8-7-9-26(15-34-26)27(19,21)14-28)20(35-17(3)29)10-18-11-22(30)33-13-18/h11,16,19-21,28,32H,6-10,12-15H2,1-5H3/t16?,19-,20+,21+,24+,25+,26+,27+/m1/s1 |
---|
InChI Key | AHYJCAKCAVWBQD-ILRVFLRQSA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Tricarboxylic acids and derivatives |
---|
Direct Parent | Tricarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- 2-furanone
- Fatty acyl
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Dialkyl ether
- Oxacycle
- Oxirane
- Ether
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Primary alcohol
- Organooxygen compound
- 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 | |
---|