SpectraBase Spectrum ID |
Crk4m2UKK0D |
Name |
DGDG O-18:3_18:3 |
Classification |
Glycerolipids [GL] |
Comments |
Ether-linked digalactosyldiacylglycerol |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
922.601757435 u |
Formula |
C51H86O14 |
InChI |
InChI=1S/C51H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-60-37-40(63-43(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-61-50-49(59)47(57)45(55)42(65-50)39-62-51-48(58)46(56)44(54)41(36-52)64-51/h5-8,11-14,17-20,40-42,44-52,54-59H,3-4,9-10,15-16,21-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18- |
InChIKey |
KUIUKAOVJYZEPX-YTWBPVBXNA-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/CCCCCCCCOCC(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 |