| SpectraBase Compound ID | BVlV8kGJFGT |
|---|---|
| InChI | InChI=1S/C40H74O14/c1-3-5-7-9-11-13-14-16-18-20-22-24-49-26-29(52-32(42)23-21-19-17-15-12-10-8-6-4-2)27-50-39-38(48)36(46)34(44)31(54-39)28-51-40-37(47)35(45)33(43)30(25-41)53-40/h7,9,29-31,33-41,43-48H,3-6,8,10-28H2,1-2H3/b9-7- |
| InChIKey | QGGDCHRKRXQKQV-CLFYSBASNA-N |
| Mol Weight | 779.0 g/mol |
| Molecular Formula | C40H74O14 |
| Exact Mass | 778.507857 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4FmFNkpEwHF |
|---|---|
| Name | DGDG O-13:1_12:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 778.507857049 u |
| Formula | C40H74O14 |
| InChI | InChI=1S/C40H74O14/c1-3-5-7-9-11-13-14-16-18-20-22-24-49-26-29(52-32(42)23-21-19-17-15-12-10-8-6-4-2)27-50-39-38(48)36(46)34(44)31(54-39)28-51-40-37(47)35(45)33(43)30(25-41)53-40/h7,9,29-31,33-41,43-48H,3-6,8,10-28H2,1-2H3/b9-7- |
| InChIKey | QGGDCHRKRXQKQV-CLFYSBASNA-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+Na]+ |
| SMILES | CCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)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 |