| SpectraBase Spectrum ID |
CyesS5ntbr9 |
| Name |
DGDG 16:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
882.534071797 u |
| Formula |
C47H78O15 |
| InChI |
InChI=1S/C47H78O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h6,8,12-15,18,20,24,26,35-37,40-48,51-56H,3-5,7,9-11,16-17,19,21-23,25,27-34H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,26-24- |
| InChIKey |
ZISIPTLDBHYMGK-JKLUSXLVNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC\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 |
