| SpectraBase Spectrum ID |
CEAk4cssrJZ |
| Name |
DGDG O-18:4_2:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
702.382656534 u |
| Formula |
C35H58O14 |
| InChI |
InChI=1S/C35H58O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-44-21-25(47-24(2)37)22-45-34-33(43)31(41)29(39)27(49-34)23-46-35-32(42)30(40)28(38)26(20-36)48-35/h4-5,7-8,10-11,13-14,25-36,38-43H,3,6,9,12,15-23H2,1-2H3/b5-4-,8-7-,11-10-,14-13- |
| InChIKey |
AMBBELJJMVTUFR-GJDCDIHCNA-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/C\C=C/CCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
