| SpectraBase Spectrum ID |
61KbdY32Gxn |
| Name |
DGDG O-18:5_12:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
840.523507113 u |
| Formula |
C45H76O14 |
| InChI |
InChI=1S/C45H76O14/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-54-31-34(57-37(47)28-26-24-22-20-12-10-8-6-4-2)32-55-44-43(53)41(51)39(49)36(59-44)33-56-45-42(52)40(50)38(48)35(30-46)58-45/h5,7,11,13,15-16,18-19,23,25,34-36,38-46,48-53H,3-4,6,8-10,12,14,17,20-22,24,26-33H2,1-2H3/b7-5-,13-11-,16-15-,19-18-,25-23- |
| InChIKey |
LUAUVUWOSMJTIX-FKBCMGSONA-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 |
CCCCCCCCCCCC(=O)OC(COCC\C=C/C\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 |
