| SpectraBase Spectrum ID |
DWni7O5vvyO |
| Name |
DGDG O-28:7_24:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1138.789558208 u |
| Formula |
C67H110O14 |
| InChI |
InChI=1S/C67H110O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-76-53-56(54-77-66-65(75)63(73)61(71)58(81-66)55-78-67-64(74)62(72)60(70)57(52-68)80-67)79-59(69)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,22-25,27-28,31-34,37,39,56-58,60-68,70-75H,3-4,6,8-10,12,14-15,20-21,26,29-30,35-36,38,40-55H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,24-22-,25-23-,28-27-,33-31-,34-32-,39-37- |
| InChIKey |
SNBGYCFHENJSGJ-GRCQKTAZNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |
