| SpectraBase Spectrum ID |
BXaHLtdjR9J |
| Name |
DGDG 4:0_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.455821475 u |
| Formula |
C41H68O15 |
| InChI |
InChI=1S/C41H68O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-33(44)54-29(26-51-32(43)23-4-2)27-52-40-39(50)37(48)35(46)31(56-40)28-53-41-38(49)36(47)34(45)30(25-42)55-41/h5-6,8-9,11-12,14-15,29-31,34-42,45-50H,3-4,7,10,13,16-28H2,1-2H3/b6-5-,9-8-,12-11-,15-14- |
| InChIKey |
KUTOXIZRAVYACP-AFSLFLIVNA-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 |
CCCC(=O)OCC(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/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
