| SpectraBase Spectrum ID |
87fs1UMMSTE |
| Name |
MGDG O-16:4_2:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
512.298532988 u |
| Formula |
C27H44O9 |
| InChI |
InChI=1S/C27H44O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33-19-22(35-21(2)29)20-34-27-26(32)25(31)24(30)23(18-28)36-27/h4-5,7-8,10-11,13-14,22-28,30-32H,3,6,9,12,15-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13- |
| InChIKey |
STXVFTSGHOCLCD-GJDCDIHCNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
