| SpectraBase Spectrum ID |
HaOSfwf18Pu |
| Name |
DGDG 25:0_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1096.800122891 u |
| Formula |
C62H112O15 |
| InChI |
InChI=1S/C62H112O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-53(64)72-47-50(75-54(65)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2)48-73-61-60(71)58(69)56(67)52(77-61)49-74-62-59(70)57(68)55(66)51(46-63)76-62/h12,14,18,20,26,29,50-52,55-63,66-71H,3-11,13,15-17,19,21-25,27-28,30-49H2,1-2H3/b14-12-,20-18-,29-26- |
| InChIKey |
KZPXMMHKTZNENL-GHISGJBJNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
