| SpectraBase Spectrum ID |
eKkXo1HLm2 |
| Name |
DGDG O-21:0_18:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
970.695657822 u |
| Formula |
C54H98O14 |
| InChI |
InChI=1S/C54H98O14/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-63-40-43(66-46(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)41-64-53-52(62)50(60)48(58)45(68-53)42-65-54-51(61)49(59)47(57)44(39-55)67-54/h6,8,12,14,18,23,43-45,47-55,57-62H,3-5,7,9-11,13,15-17,19-22,24-42H2,1-2H3/b8-6-,14-12-,23-18- |
| InChIKey |
MPTWRMAIPPUWLH-RCFYAYCCNA-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 |
CCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
