| SpectraBase Spectrum ID |
EnuiAiFKL5F |
| Name |
SMGDG O-16:4_28:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
954.646599629 u |
| Formula |
C53H94O12S |
| InChI |
InChI=1S/C53H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-49(55)63-47(45-61-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2)46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53/h6,8,12,14,18,20-21,31,35,37,47-48,50-54,56-57H,3-5,7,9-11,13,15-17,19,22-30,32-34,36,38-46H2,1-2H3,(H,58,59,60)/b8-6-,14-12-,21-20-,31-18-,37-35- |
| InChIKey |
NHGSHSONHQAMQZ-ZPHGUMCRNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=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 |
