| SpectraBase Spectrum ID |
EYKJ21ML9fb |
| Name |
DGDG O-16:3_5:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
718.413956662 u |
| Formula |
C36H62O14 |
| InChI |
InChI=1S/C36H62O14/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-45-22-25(48-28(38)19-6-4-2)23-46-35-34(44)32(42)30(40)27(50-35)24-47-36-33(43)31(41)29(39)26(21-37)49-36/h5,7,9-10,12-13,25-27,29-37,39-44H,3-4,6,8,11,14-24H2,1-2H3/b7-5-,10-9-,13-12- |
| InChIKey |
LSSVZWMPSVOGPG-XQOKXTRKNA-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 |
CCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/CC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
