| SpectraBase Spectrum ID |
5UxUtHY6siN |
| Name |
MGDG 16:4_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
798.528198573 u |
| Formula |
C47H74O10 |
| InChI |
InChI=1S/C47H74O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23,25,29,31,40-41,44-48,51-53H,3-4,9-10,15-16,19,22,24,26-28,30,32-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,31-29- |
| InChIKey |
SCRWLYSKOYQMFK-ADJVIPHQNA-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+HCOO]- |
| SMILES |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CC\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 |
