| SpectraBase Spectrum ID |
KcgwOIlJCuj |
| Name |
MGDG O-28:2_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
898.689784598 u |
| Formula |
C55H94O9 |
| InChI |
InChI=1S/C55H94O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-61-47-49(48-62-55-54(60)53(59)52(58)50(46-56)64-55)63-51(57)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,30,34,36,40,42,49-50,52-56,58-60H,3-5,7,9-11,13,16,19,22-29,31-33,35,37-39,41,43-48H2,1-2H3/b8-6-,14-12-,17-15-,21-20-,30-18-,36-34-,42-40- |
| InChIKey |
CLJLLCIYTOMHIH-DAHFHXCUNA-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+CH3COO]- |
| SMILES |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
