SpectraBase Spectrum ID |
NjytaKltRl |
Name |
DGDG 17:2_22:3 |
Classification |
Glycerolipids [GL] |
Comments |
Digalactosyldiacylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
980.643622247 u |
Formula |
C54H92O15 |
InChI |
InChI=1S/C54H92O15/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-46(57)67-42(39-64-45(56)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h10-13,16-19,21-22,42-44,47-55,58-63H,3-9,14-15,20,23-41H2,1-2H3/b12-10-,13-11-,18-16-,19-17-,22-21- |
InChIKey |
UWBDUTCJDKFALJ-RBTJOWTONA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |