| SpectraBase Compound ID | 2cUgXQrpETE |
|---|---|
| InChI | InChI=1S/C55H86O5/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-36-39-42-45-48-54(56)59-52-53(51-58-50-47-44-41-38-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-35-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,32,34-35,37,39,42-43,46,53H,4-6,9,12-15,18,21-23,27,31,33,36,38,40-41,44-45,47-52H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,29-28-,30-25-,34-32-,37-35-,42-39-,46-43- |
| InChIKey | ZMBPLPMMQYUIGC-VPLBJMGYNA-N |
| Mol Weight | 827.3 g/mol |
| Molecular Formula | C55H86O5 |
| Exact Mass | 826.647526 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Joft3xEl7Tn |
|---|---|
| Name | TG O-12:0_18:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 826.647525864 u |
| Formula | C55H86O5 |
| InChI | InChI=1S/C55H86O5/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-36-39-42-45-48-54(56)59-52-53(51-58-50-47-44-41-38-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-35-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,32,34-35,37,39,42-43,46,53H,4-6,9,12-15,18,21-23,27,31,33,36,38,40-41,44-45,47-52H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,29-28-,30-25-,34-32-,37-35-,42-39-,46-43- |
| InChIKey | ZMBPLPMMQYUIGC-VPLBJMGYNA-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 | CCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |