| SpectraBase Compound ID | 3KvSz0f0INE |
|---|---|
| InChI | InChI=1S/C42H78O14/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-51-28-31(54-34(44)25-23-6-4-2)29-52-41-40(50)38(48)36(46)33(56-41)30-53-42-39(49)37(47)35(45)32(27-43)55-42/h13-14,31-33,35-43,45-50H,3-12,15-30H2,1-2H3/b14-13- |
| InChIKey | DOVBGQPETMSIEO-YPKPFQOONA-N |
| Mol Weight | 807.1 g/mol |
| Molecular Formula | C42H78O14 |
| Exact Mass | 806.539157 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HL0kdVjsaHf |
|---|---|
| Name | DGDG O-21:1_6:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 806.539157178 u |
| Formula | C42H78O14 |
| InChI | InChI=1S/C42H78O14/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-51-28-31(54-34(44)25-23-6-4-2)29-52-41-40(50)38(48)36(46)33(56-41)30-53-42-39(49)37(47)35(45)32(27-43)55-42/h13-14,31-33,35-43,45-50H,3-12,15-30H2,1-2H3/b14-13- |
| InChIKey | DOVBGQPETMSIEO-YPKPFQOONA-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+CH3COO]- |
| SMILES | CCCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |