| SpectraBase Spectrum ID |
6sI2z23W398 |
| Name |
DGDG 4:0_18:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
746.408871281 u |
| Formula |
C37H62O15 |
| InChI |
InChI=1S/C37H62O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(40)50-25(22-47-28(39)19-4-2)23-48-36-35(46)33(44)31(42)27(52-36)24-49-37-34(45)32(43)30(41)26(21-38)51-37/h5-6,8-9,11-12,25-27,30-38,41-46H,3-4,7,10,13-24H2,1-2H3/b6-5-,9-8-,12-11- |
| InChIKey |
MSTMFAGRWLKHJS-AGRJPVHONA-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 |
CCCC(=O)OCC(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 |
