| SpectraBase Compound ID | tueWi5hJwE |
|---|---|
| InChI | InChI=1S/C47H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-55-39-41(40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47)57-43(49)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23,25,29,31,41-42,44-48,50-51H,3-4,6,8-10,12,15,19,22,24,26-28,30,32-40H2,1-2H3,(H,52,53,54)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-23-,31-29- |
| InChIKey | GQFWJKJLKAIKOT-IDHZKQTDNA-N |
| Mol Weight | 867.2 g/mol |
| Molecular Formula | C47H78O12S |
| Exact Mass | 866.521399 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kiw91eNuwqe |
|---|---|
| Name | SMGDG O-22:6_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 866.521399114 u |
| Formula | C47H78O12S |
| InChI | InChI=1S/C47H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-55-39-41(40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47)57-43(49)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23,25,29,31,41-42,44-48,50-51H,3-4,6,8-10,12,15,19,22,24,26-28,30,32-40H2,1-2H3,(H,52,53,54)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-23-,31-29- |
| InChIKey | GQFWJKJLKAIKOT-IDHZKQTDNA-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 | CCCCCC\C=C/CCCCCCCC(=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 |