| SpectraBase Spectrum ID |
5SQ3ORg6RJ9 |
| Name |
DGDG 20:3_24:4 |
| 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/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-51(62)72-47(44-69-50(61)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)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/h5-8,11-14,17-20,22-23,47-49,52-60,63-68H,3-4,9-10,15-16,21,24-46H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22- |
| InChIKey |
USJOEAXHJPHCFP-VNFIBVKGNA-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/CCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC\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 |
