| SpectraBase Compound ID | CurgPTPdUZV |
|---|---|
| InChI | InChI=1S/C49H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-57-41-43(42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49)59-45(51)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,43-44,46-50,52-53H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,54,55,56)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- |
| InChIKey | DJBWVBWHFUZNSJ-KAFSZNKPNA-N |
| Mol Weight | 897.3 g/mol |
| Molecular Formula | C49H84O12S |
| Exact Mass | 896.568349 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6ac5ipEBKdN |
|---|---|
| Name | SMGDG O-22:6_18:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 896.568349307 u |
| Formula | C49H84O12S |
| InChI | InChI=1S/C49H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-57-41-43(42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49)59-45(51)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,43-44,46-50,52-53H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,54,55,56)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31- |
| InChIKey | DJBWVBWHFUZNSJ-KAFSZNKPNA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |