| SpectraBase Compound ID | 56ZxQQl26u5 |
|---|---|
| InChI | InChI=1S/C48H78O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(50)58-42(40-56-38-36-34-32-30-28-14-12-10-8-6-4-2)41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,29,31,42-43,45-49,51-52H,3-4,6,9,12,14-15,18,21,24,27-28,30,32-41H2,1-2H3,(H,53,54,55)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29- |
| InChIKey | VTEUQPYBECZUEA-AMCYNPBVNA-N |
| Mol Weight | 879.2 g/mol |
| Molecular Formula | C48H78O12S |
| Exact Mass | 878.521399 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | J7ZgVvUf4vd |
|---|---|
| Name | SMGDG O-13:1_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 878.521399114 u |
| Formula | C48H78O12S |
| InChI | InChI=1S/C48H78O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(50)58-42(40-56-38-36-34-32-30-28-14-12-10-8-6-4-2)41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,29,31,42-43,45-49,51-52H,3-4,6,9,12,14-15,18,21,24,27-28,30,32-41H2,1-2H3,(H,53,54,55)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29- |
| InChIKey | VTEUQPYBECZUEA-AMCYNPBVNA-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 | CCC\C=C/CCCCCCCCOCC(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 |