| SpectraBase Compound ID | JxtxqMxkmch |
|---|---|
| InChI | InChI=1S/C56H94O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(58)66-50(49-65-56-54(60)55(68-69(61,62)63)53(59)51(47-57)67-56)48-64-46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,37,39,50-51,53-57,59-60H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-36,38,40-49H2,1-2H3,(H,61,62,63)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | JMESTZDKNKUFDV-DTHFXYLSNA-N |
| Mol Weight | 991.4 g/mol |
| Molecular Formula | C56H94O12S |
| Exact Mass | 990.6466 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BG3e3mdLeih |
|---|---|
| Name | SMGDG O-21:1_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 990.646599629 u |
| Formula | C56H94O12S |
| InChI | InChI=1S/C56H94O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(58)66-50(49-65-56-54(60)55(68-69(61,62)63)53(59)51(47-57)67-56)48-64-46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,37,39,50-51,53-57,59-60H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-36,38,40-49H2,1-2H3,(H,61,62,63)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | JMESTZDKNKUFDV-DTHFXYLSNA-N |
| Ion Polarity | N |
| 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-H]- |
| SMILES | CCCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC\C=C/C\C=C/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 |