| SpectraBase Spectrum ID |
JUp7s200FXh |
| Name |
DGDG O-16:3_18:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
894.570457306 u |
| Formula |
C49H82O14 |
| InChI |
InChI=1S/C49H82O14/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-41(51)61-38(35-58-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)36-59-48-47(57)45(55)43(53)40(63-48)37-60-49-46(56)44(54)42(52)39(34-50)62-49/h5-8,11-14,17-19,21,38-40,42-50,52-57H,3-4,9-10,15-16,20,22-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18- |
| InChIKey |
VQQOBAUTESRWPR-VBJJEHBKNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCC\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 |
