| SpectraBase Spectrum ID |
KQqmJHdcGDk |
| Name |
DGDG O-16:3_13:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
828.523507113 u |
| Formula |
C44H76O14 |
| InChI |
InChI=1S/C44H76O14/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-53-30-33(56-36(46)27-25-23-21-19-14-12-10-8-6-4-2)31-54-43-42(52)40(50)38(48)35(58-43)32-55-44-41(51)39(49)37(47)34(29-45)57-44/h5,7-8,10-11,13,16-17,33-35,37-45,47-52H,3-4,6,9,12,14-15,18-32H2,1-2H3/b7-5-,10-8-,13-11-,17-16- |
| InChIKey |
MPMVCWIQILHWGF-FALJLNFXNA-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 |
CCC\C=C/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/CC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
