| SpectraBase Compound ID | EB7mgC1F81a |
|---|---|
| InChI | InChI=1S/C39H70O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(42)52-27(24-49-30(41)21-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h11-12,27-29,32-40,43-48H,3-10,13-26H2,1-2H3/b12-11- |
| InChIKey | ZHOQTPHBMQRODF-QXMHVHEDNA-N |
| Mol Weight | 779.0 g/mol |
| Molecular Formula | C39H70O15 |
| Exact Mass | 778.471472 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BYunywyxKG7 |
|---|---|
| Name | DGDG 4:0_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 778.471471539 u |
| Formula | C39H70O15 |
| InChI | InChI=1S/C39H70O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(42)52-27(24-49-30(41)21-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h11-12,27-29,32-40,43-48H,3-10,13-26H2,1-2H3/b12-11- |
| InChIKey | ZHOQTPHBMQRODF-QXMHVHEDNA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=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 |