| SpectraBase Compound ID | HUcby0atlsj |
|---|---|
| InChI | InChI=1S/C58H112O14/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-50(60)70-47(44-67-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2)45-68-57-56(66)54(64)52(62)49(72-57)46-69-58-55(65)53(63)51(61)48(43-59)71-58/h47-49,51-59,61-66H,3-46H2,1-2H3 |
| InChIKey | VXCJLPPRGHMMHO-UHFFFAOYNA-N |
| Mol Weight | 1033.5 g/mol |
| Molecular Formula | C58H112O14 |
| Exact Mass | 1032.805208 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5mHJxEn06rl |
|---|---|
| Name | DGDG O-16:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1032.805208272 u |
| Formula | C58H112O14 |
| InChI | InChI=1S/C58H112O14/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-50(60)70-47(44-67-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2)45-68-57-56(66)54(64)52(62)49(72-57)46-69-58-55(65)53(63)51(61)48(43-59)71-58/h47-49,51-59,61-66H,3-46H2,1-2H3 |
| InChIKey | VXCJLPPRGHMMHO-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)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 |