| SpectraBase Spectrum ID |
K47EIHBQEm4 |
| Name |
DGDG 22:3_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1046.690572441 u |
| Formula |
C59H98O15 |
| InChI |
InChI=1S/C59H98O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-70-58-57(68)55(66)53(64)49(74-58)46-71-59-56(67)54(65)52(63)48(43-60)73-59/h6,8,11-14,17-20,23-26,47-49,52-60,63-68H,3-5,7,9-10,15-16,21-22,27-46H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24- |
| InChIKey |
IDTTZOHRGHUBDX-FZILJJNFNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 |
