| SpectraBase Spectrum ID |
42JuTHlMzZO |
| Name |
DGDG O-18:5_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
972.617407500 u |
| Formula |
C55H88O14 |
| InChI |
InChI=1S/C55H88O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-47(57)67-44(41-64-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)42-65-54-53(63)51(61)49(59)46(69-54)43-66-55-52(62)50(60)48(58)45(40-56)68-55/h5-8,11-14,17-20,22-23,27,29,33,35,44-46,48-56,58-63H,3-4,9-10,15-16,21,24-26,28,30-32,34,36-43H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,29-27-,35-33- |
| InChIKey |
CKZNYDRZZZHEAO-CVHBNQBGNA-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+CH3COO]- |
| SMILES |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 |
