| SpectraBase Spectrum ID |
AFCWpewtKy7 |
| Name |
DGDG O-20:4_18:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
948.617407500 u |
| Formula |
C53H88O14 |
| InChI |
InChI=1S/C53H88O14/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-62-39-42(65-45(55)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)40-63-52-51(61)49(59)47(57)44(67-52)41-64-53-50(60)48(58)46(56)43(38-54)66-53/h5-8,11-14,17-19,21-23,42-44,46-54,56-61H,3-4,9-10,15-16,20,24-41H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-18-,23-21- |
| InChIKey |
XVUKIXRNUGUUJW-KVKAAZJBNA-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+Na]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCCC\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 |
