| SpectraBase Compound ID | IU76gPPON3x |
|---|---|
| InChI | InChI=1S/C54H86O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,31-32,35,37,40-41,44,51H,4-6,8,11,13-15,17,20,22-24,26,29-30,33-34,36,38-39,42-43,45-50H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-28-,35-32-,40-37-,44-41- |
| InChIKey | NDWOSEZFSXNKJF-PBFRIHJANA-N |
| Mol Weight | 831.3 g/mol |
| Molecular Formula | C54H86O6 |
| Exact Mass | 830.64244 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 449WQJ8nFPV |
|---|---|
| Name | TG 16:4_17:0_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 830.642440483 u |
| Formula | C54H86O6 |
| InChI | InChI=1S/C54H86O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,31-32,35,37,40-41,44,51H,4-6,8,11,13-15,17,20,22-24,26,29-30,33-34,36,38-39,42-43,45-50H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-28-,35-32-,40-37-,44-41- |
| InChIKey | NDWOSEZFSXNKJF-PBFRIHJANA-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 | CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)C\C=C/C\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 |