| SpectraBase Compound ID | FZwAhrAWkXP |
|---|---|
| InChI | InChI=1S/C53H86O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(54)57-50-51(49-56-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)58-53(55)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-32,34,38,40-41,43,51H,4-6,8,11,13-15,17,20,22-24,26,29-30,33,35-37,39,42,44-50H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,32-28-,34-31-,41-38-,43-40- |
| InChIKey | BJNGWXCIJMOKOI-MANLVTGVNA-N |
| Mol Weight | 803.3 g/mol |
| Molecular Formula | C53H86O5 |
| Exact Mass | 802.647526 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | HeiGuceqhfE |
|---|---|
| Name | TG O-16:0_16:4_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 802.647525864 u |
| Formula | C53H86O5 |
| InChI | InChI=1S/C53H86O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(54)57-50-51(49-56-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)58-53(55)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-32,34,38,40-41,43,51H,4-6,8,11,13-15,17,20,22-24,26,29-30,33,35-37,39,42,44-50H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,32-28-,34-31-,41-38-,43-40- |
| InChIKey | BJNGWXCIJMOKOI-MANLVTGVNA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+Na]+ |
| SMILES | CCCCCCCCCCCCCCCCOCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |