| SpectraBase Spectrum ID |
7LdWnY8wTRS |
| Name |
DGDG O-17:0_24:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
994.695657822 u |
| Formula |
C56H98O14 |
| InChI |
InChI=1S/C56H98O14/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-48(58)68-45(42-65-40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)43-66-55-54(64)52(62)50(60)47(70-55)44-67-56-53(63)51(61)49(59)46(41-57)69-56/h5,7,11,13,17,19,21-22,24-25,45-47,49-57,59-64H,3-4,6,8-10,12,14-16,18,20,23,26-44H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,25-24- |
| InChIKey |
AMRSMOQBUWNCIY-DXYSBNJONA-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 |
CCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\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 |
