SpectraBase Spectrum ID |
1HAwD0Nffcg |
Name |
DGDG 10:0_18:5 |
Classification |
Glycerolipids [GL] |
Comments |
Digalactosyldiacylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
826.471471539 u |
Formula |
C43H70O15 |
InChI |
InChI=1S/C43H70O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-35(46)56-31(28-53-34(45)25-23-21-19-10-8-6-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h5,7,11-12,14-15,17-18,22,24,31-33,36-44,47-52H,3-4,6,8-10,13,16,19-21,23,25-30H2,1-2H3/b7-5-,12-11-,15-14-,18-17-,24-22- |
InChIKey |
LIQHXVYXPFBTNB-CLGUWDSLNA-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 |
CCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)C\C=C/C\C=C/C\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 |