| SpectraBase Compound ID | 3pF4Ve9ibLR |
|---|---|
| InChI | InChI=1S/C51H86O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(53)61-45(43-59-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2)44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51/h6,8,12,14-15,17-18,20-21,23-24,29,33,35,45-46,48-52,54-55H,3-5,7,9-11,13,16,19,22,25-28,30-32,34,36-44H2,1-2H3,(H,56,57,58)/b8-6-,14-12-,17-15-,21-20-,24-23-,29-18-,35-33- |
| InChIKey | CZAZXDDVQJHXKC-OSDUZBTKNA-N |
| Mol Weight | 923.3 g/mol |
| Molecular Formula | C51H86O12S |
| Exact Mass | 922.583999 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3oYHlYN7FTw |
|---|---|
| Name | SMGDG O-16:4_26:3 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 922.583999371 u |
| Formula | C51H86O12S |
| InChI | InChI=1S/C51H86O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(53)61-45(43-59-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2)44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51/h6,8,12,14-15,17-18,20-21,23-24,29,33,35,45-46,48-52,54-55H,3-5,7,9-11,13,16,19,22,25-28,30-32,34,36-44H2,1-2H3,(H,56,57,58)/b8-6-,14-12-,17-15-,21-20-,24-23-,29-18-,35-33- |
| InChIKey | CZAZXDDVQJHXKC-OSDUZBTKNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC(COCCC\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 |