| SpectraBase Spectrum ID |
6e1VZWTDZG6 |
| Name |
SMGDG O-16:4_19:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
828.505749049 u |
| Formula |
C44H76O12S |
| InChI |
InChI=1S/C44H76O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-40(46)54-38(36-52-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h6,8,12,14,18-20,22,26,28,38-39,41-45,47-48H,3-5,7,9-11,13,15-17,21,23-25,27,29-37H2,1-2H3,(H,49,50,51)/b8-6-,14-12-,20-19-,22-18-,28-26- |
| InChIKey |
WELCJFYMOJYGQC-PWSHPWDONA-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/CCCCCCCC(=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 |
