| SpectraBase Compound ID | 3YxVH2HwPUU |
|---|---|
| InChI | InChI=1S/C48H92O14/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-57-34-37(60-40(50)31-6-4-2)35-58-47-46(56)44(54)42(52)39(62-47)36-59-48-45(55)43(53)41(51)38(33-49)61-48/h37-39,41-49,51-56H,3-36H2,1-2H3 |
| InChIKey | JNPISDQAQBWJFN-UHFFFAOYNA-N |
| Mol Weight | 893.3 g/mol |
| Molecular Formula | C48H92O14 |
| Exact Mass | 892.648708 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KEyOyf8PDv5 |
|---|---|
| Name | DGDG O-28:0_5:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 892.648707628 u |
| Formula | C48H92O14 |
| InChI | InChI=1S/C48H92O14/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-57-34-37(60-40(50)31-6-4-2)35-58-47-46(56)44(54)42(52)39(62-47)36-59-48-45(55)43(53)41(51)38(33-49)61-48/h37-39,41-49,51-56H,3-36H2,1-2H3 |
| InChIKey | JNPISDQAQBWJFN-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |