| SpectraBase Compound ID | F9XBmlxI6BS |
|---|---|
| InChI | InChI=1S/C44H84O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-53-30-33(56-36(46)4-2)31-54-43-42(52)40(50)38(48)35(58-43)32-55-44-41(51)39(49)37(47)34(29-45)57-44/h33-35,37-45,47-52H,3-32H2,1-2H3 |
| InChIKey | URPHUBZZRYUGLJ-UHFFFAOYNA-N |
| Mol Weight | 837.1 g/mol |
| Molecular Formula | C44H84O14 |
| Exact Mass | 836.586107 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4dpsYGNYnoG |
|---|---|
| Name | DGDG O-26:0_3:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 836.586107371 u |
| Formula | C44H84O14 |
| InChI | InChI=1S/C44H84O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-53-30-33(56-36(46)4-2)31-54-43-42(52)40(50)38(48)35(58-43)32-55-44-41(51)39(49)37(47)34(29-45)57-44/h33-35,37-45,47-52H,3-32H2,1-2H3 |
| InChIKey | URPHUBZZRYUGLJ-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(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 |