| SpectraBase Spectrum ID |
3yOJY075hEc |
| Name |
DGDG 13:1_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
866.502771668 u |
| Formula |
C46H74O15 |
| InChI |
InChI=1S/C46H74O15/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-38(49)59-34(31-56-37(48)28-26-24-22-20-14-12-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h5,7-8,10-11,13,16-17,19,21,25,27,34-36,39-47,50-55H,3-4,6,9,12,14-15,18,20,22-24,26,28-33H2,1-2H3/b7-5-,10-8-,13-11-,17-16-,21-19-,27-25- |
| InChIKey |
OSYBRVMRYPMACV-JBVGDYRHNA-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+HCOO]- |
| SMILES |
CCC\C=C/CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)C\C=C/C\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 |
