| SpectraBase Compound ID | AV8zEnsaSvh |
|---|---|
| InChI | InChI=1S/C55H102O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-47(57)67-44(41-64-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)42-65-54-53(63)51(61)49(59)46(69-54)43-66-55-52(62)50(60)48(58)45(40-56)68-55/h17-20,44-46,48-56,58-63H,3-16,21-43H2,1-2H3/b19-17-,20-18- |
| InChIKey | BAHNBJMOEACSDY-CLFAGFIQNA-N |
| Mol Weight | 987.4 g/mol |
| Molecular Formula | C55H102O14 |
| Exact Mass | 986.726958 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C0kthv5scC3 |
|---|---|
| Name | DGDG O-18:1_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 986.726957950 u |
| Formula | C55H102O14 |
| InChI | InChI=1S/C55H102O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-47(57)67-44(41-64-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2)42-65-54-53(63)51(61)49(59)46(69-54)43-66-55-52(62)50(60)48(58)45(40-56)68-55/h17-20,44-46,48-56,58-63H,3-16,21-43H2,1-2H3/b19-17-,20-18- |
| InChIKey | BAHNBJMOEACSDY-CLFAGFIQNA-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 | CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)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 |