| SpectraBase Compound ID | 5Euym5gbN3Q |
|---|---|
| InChI | InChI=1S/C43H78O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-52-29-32(55-35(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-53-42-41(51)39(49)37(47)34(57-42)31-54-43-40(50)38(48)36(46)33(28-44)56-43/h9-12,32-34,36-44,46-51H,3-8,13-31H2,1-2H3/b11-9-,12-10- |
| InChIKey | GCCVBXOUTYMVJL-HWAYABPNNA-N |
| Mol Weight | 819.1 g/mol |
| Molecular Formula | C43H78O14 |
| Exact Mass | 818.539157 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GPo1au7pYvY |
|---|---|
| Name | DGDG O-14:1_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 818.539157178 u |
| Formula | C43H78O14 |
| InChI | InChI=1S/C43H78O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-52-29-32(55-35(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-53-42-41(51)39(49)37(47)34(57-42)31-54-43-40(50)38(48)36(46)33(28-44)56-43/h9-12,32-34,36-44,46-51H,3-8,13-31H2,1-2H3/b11-9-,12-10- |
| InChIKey | GCCVBXOUTYMVJL-HWAYABPNNA-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 | CCCC\C=C/CCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |