| SpectraBase Spectrum ID |
9guRw0TOMgz |
| Name |
DGDG 18:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
912.581021990 u |
| Formula |
C49H84O15 |
| InChI |
InChI=1S/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h6,8,12,14,19,22,26,28,37-39,42-50,53-58H,3-5,7,9-11,13,15-18,20-21,23-25,27,29-36H2,1-2H3/b8-6-,14-12-,22-19-,28-26- |
| InChIKey |
YRUZLOISPYVDCR-DAEVBJLXNA-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 |
CCCCCCCCCCCCCCCCCC(=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 |
