| SpectraBase Spectrum ID |
5BKFX3NoI8l |
| Name |
DGDG O-17:0_20:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
942.664357693 u |
| Formula |
C52H94O14 |
| InChI |
InChI=1S/C52H94O14/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-44(54)64-41(38-61-36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)39-62-51-50(60)48(58)46(56)43(66-51)40-63-52-49(59)47(57)45(55)42(37-53)65-52/h5,7,11,13,17,19,41-43,45-53,55-60H,3-4,6,8-10,12,14-16,18,20-40H2,1-2H3/b7-5-,13-11-,19-17- |
| InChIKey |
VJWAJTAYYHKLKA-JTBMWNAQNA-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+Na]+ |
| SMILES |
CCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\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 |
