Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-02-24 20:00:28 UTC |
---|
Updated at | 2024-04-19 10:11:32 UTC |
---|
NP-MRD ID | NP0332571 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Triacyl myo-inositol I3:22(i4,i4,n14) |
---|
Description | Not Available |
---|
Structure | CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C InChI=1S/C28H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(29)35-24-22(31)21(30)23(32)25(36-27(33)18(2)3)26(24)37-28(34)19(4)5/h18-19,21-26,30-32H,6-17H2,1-5H3/t21-,22-,23+,24+,25-,26+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C28H50O9 |
---|
Average Mass | 530.6990 Da |
---|
Monoisotopic Mass | 530.34548 Da |
---|
IUPAC Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl tetradecanoate |
---|
Traditional Name | (1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl tetradecanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C |
---|
InChI Identifier | InChI=1S/C28H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(29)35-24-22(31)21(30)23(32)25(36-27(33)18(2)3)26(24)37-28(34)19(4)5/h18-19,21-26,30-32H,6-17H2,1-5H3/t21-,22-,23+,24+,25-,26+/m1/s1 |
---|
InChI Key | ZHGFFHULNGWPKL-RMLCQDLPSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | [13C, ] NMR Spectrum (2D, 201 MHz, CD3CN, experimental) | jonesar4@msu.edu | Not Available | Not Available | 2024-02-24 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 800 MHz, CD3CN, experimental) | jonesar4@msu.edu | Not Available | Not Available | 2024-02-24 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800.334942037 MHz, CD3CN, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201.26326288 MHz, CD3CN, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
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 | |
---|