| SpectraBase Compound ID | LC9VSweEk4r |
|---|---|
| InChI | InChI=1S/C45H82O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-37(48)58-33(30-55-36(47)27-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h13-14,33-35,38-46,49-54H,3-12,15-32H2,1-2H3/b14-13- |
| InChIKey | XCQYABVBLAEFIE-YPKPFQOONA-N |
| Mol Weight | 863.1 g/mol |
| Molecular Formula | C45H82O15 |
| Exact Mass | 862.565372 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EEHQBQJYyF1 |
|---|---|
| Name | DGDG 4:0_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 862.565371925 u |
| Formula | C45H82O15 |
| InChI | InChI=1S/C45H82O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-37(48)58-33(30-55-36(47)27-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h13-14,33-35,38-46,49-54H,3-12,15-32H2,1-2H3/b14-13- |
| InChIKey | XCQYABVBLAEFIE-YPKPFQOONA-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+HCOO]- |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |