| SpectraBase Compound ID | C5VaIYiAcwT |
|---|---|
| InChI | InChI=1S/C36H68O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45-22-25(48-28(38)4-2)23-46-35-34(44)32(42)30(40)27(50-35)24-47-36-33(43)31(41)29(39)26(21-37)49-36/h25-27,29-37,39-44H,3-24H2,1-2H3 |
| InChIKey | YNHKSCPJGWDBBF-UHFFFAOYNA-N |
| Mol Weight | 724.9 g/mol |
| Molecular Formula | C36H68O14 |
| Exact Mass | 724.460907 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BownlVmCIPO |
|---|---|
| Name | DGDG O-18:0_3:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 724.460906856 u |
| Formula | C36H68O14 |
| InChI | InChI=1S/C36H68O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45-22-25(48-28(38)4-2)23-46-35-34(44)32(42)30(40)27(50-35)24-47-36-33(43)31(41)29(39)26(21-37)49-36/h25-27,29-37,39-44H,3-24H2,1-2H3 |
| InChIKey | YNHKSCPJGWDBBF-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |