| SpectraBase Spectrum ID |
6MrMHKjcAAd |
| Name |
DGDG O-20:4_28:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1082.726957950 u |
| Formula |
C63H102O14 |
| InChI |
InChI=1S/C63H102O14/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-55(65)75-52(49-72-47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2)50-73-62-61(71)59(69)57(67)54(77-62)51-74-63-60(70)58(68)56(66)53(48-64)76-63/h5-8,11-14,17-20,23-24,26-27,29-31,33,52-54,56-64,66-71H,3-4,9-10,15-16,21-22,25,28,32,34-51H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,33-31- |
| InChIKey |
PDAPQIUXIOPREH-NGFCAHLENA-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+NH4]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/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 |
