| SpectraBase Spectrum ID |
3V2KCRCmmyI |
| Name |
MGDG O-18:5_4:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
566.345483181 u |
| Formula |
C31H50O9 |
| InChI |
InChI=1S/C31H50O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-37-23-25(39-27(33)20-4-2)24-38-31-30(36)29(35)28(34)26(22-32)40-31/h5-6,8-9,11-12,14-15,17-18,25-26,28-32,34-36H,3-4,7,10,13,16,19-24H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- |
| InChIKey |
YZIRNNUHXQMVJE-AAQCHOMXNA-N |
| Ion Polarity |
P |
| 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+Na]+ |
| SMILES |
CCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
