| SpectraBase Compound ID | GgmPwJTzRGo |
|---|---|
| InChI | InChI=1S/C54H102O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-46(57)67-42(39-64-45(56)36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h42-44,47-55,58-63H,3-41H2,1-2H3 |
| InChIKey | AGWOVTKQAFWGIS-UHFFFAOYNA-N |
| Mol Weight | 991.4 g/mol |
| Molecular Formula | C54H102O15 |
| Exact Mass | 990.721873 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 83VC5MlSpU6 |
|---|---|
| Name | DGDG 15:0_24:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 990.721872569 u |
| Formula | C54H102O15 |
| InChI | InChI=1S/C54H102O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-46(57)67-42(39-64-45(56)36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-65-53-52(63)50(61)48(59)44(69-53)41-66-54-51(62)49(60)47(58)43(38-55)68-54/h42-44,47-55,58-63H,3-41H2,1-2H3 |
| InChIKey | AGWOVTKQAFWGIS-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |