| SpectraBase Spectrum ID |
IHeRK3fsyQr |
| Name |
DGDG O-20:4_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1002.664357693 u |
| Formula |
C57H94O14 |
| InChI |
InChI=1S/C57H94O14/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-49(59)69-46(43-66-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2)44-67-56-55(65)53(63)51(61)48(71-56)45-68-57-54(64)52(62)50(60)47(42-58)70-57/h5-8,11-14,17-20,23-25,27,46-48,50-58,60-65H,3-4,9-10,15-16,21-22,26,28-45H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-25- |
| InChIKey |
HFFWAKBUHXNAQU-LXKRDMOKNA-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/CCCCCCCCC(=O)OC(COCCCCCCC\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 |
