| SpectraBase Compound ID | KxflZ34uHyF |
|---|---|
| InChI | InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7+,11-8+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+,55-52+,56-53+,57-54+ |
| InChIKey | SOFMPBOQLPVEQZ-OWMASPSUSA-N |
| Mol Weight | 1023.5 g/mol |
| Molecular Formula | C69H98O6 |
| Exact Mass | 1022.736341 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JWmczRgqlF9 |
|---|---|
| Name | Docosahexaenoic acid, 1,2,3-propanetriyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1022.736340870 u |
| Formula | C69H98O6 |
| InChI | InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7+,11-8+,12-9+,19-16+,20-17+,21-18+,28-25+,29-26+,30-27+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+,55-52+,56-53+,57-54+ |
| InChIKey | SOFMPBOQLPVEQZ-OWMASPSUSA-N |
| Molecular Weight | 1023.537 g/mol |
| SMILES | CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCC(=O)OCC(COC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC)OC(CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC)=O |