| SpectraBase Spectrum ID |
7Ez18zSxvyO |
| Name |
DGDG O-18:3_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
938.633057564 u |
| Formula |
C52H90O14 |
| InChI |
InChI=1S/C52H90O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(54)64-41(38-61-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-62-51-50(60)48(58)46(56)43(66-51)40-63-52-49(59)47(57)45(55)42(37-53)65-52/h6,8,12-15,18-21,41-43,45-53,55-60H,3-5,7,9-11,16-17,22-40H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,21-19- |
| InChIKey |
LMXMUNFFTUXTFH-BLKLUFERNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCCCC\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 |
