| SpectraBase Compound ID | CkdBPOfFP3A |
|---|---|
| InChI | InChI=1S/C65H124O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-56(67)75-50-53(51-76-64-63(74)61(72)59(70)55(80-64)52-77-65-62(73)60(71)58(69)54(49-66)79-65)78-57(68)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-55,58-66,69-74H,3-52H2,1-2H3 |
| InChIKey | OXCDBJQPILNDCS-UHFFFAOYNA-N |
| Mol Weight | 1145.7 g/mol |
| Molecular Formula | C65H124O15 |
| Exact Mass | 1144.894023 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1Gx9ynXZa1F |
|---|---|
| Name | DGDG 25:0_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1144.894023278 u |
| Formula | C65H124O15 |
| InChI | InChI=1S/C65H124O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-56(67)75-50-53(51-76-64-63(74)61(72)59(70)55(80-64)52-77-65-62(73)60(71)58(69)54(49-66)79-65)78-57(68)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h53-55,58-66,69-74H,3-52H2,1-2H3 |
| InChIKey | OXCDBJQPILNDCS-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |