| SpectraBase Spectrum ID |
HCe9juEIXA0 |
| Name |
MGDG O-16:2_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
730.501983825 u |
| Formula |
C43H70O9 |
| InChI |
InChI=1S/C43H70O9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(45)51-37(36-50-43-42(48)41(47)40(46)38(34-44)52-43)35-49-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-17,19,22,24,28,30,37-38,40-44,46-48H,3-4,6,9,12,15,18,20-21,23,25-27,29,31-36H2,1-2H3/b7-5-,10-8-,13-11-,16-14-,19-17-,24-22-,30-28- |
| InChIKey |
VMCUQPWEKAGXQP-XJKFUBIQNA-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 |
CCC\C=C/C\C=C/CCCCCCCCOCC(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 |
