| SpectraBase Compound ID | 8Q5hZaxKYiz |
|---|---|
| InChI | InChI=1S/C38H72O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-47-24-27(50-30(40)21-4-2)25-48-37-36(46)34(44)32(42)29(52-37)26-49-38-35(45)33(43)31(41)28(23-39)51-38/h27-29,31-39,41-46H,3-26H2,1-2H3 |
| InChIKey | UITDOROLZJMJPJ-UHFFFAOYNA-N |
| Mol Weight | 753.0 g/mol |
| Molecular Formula | C38H72O14 |
| Exact Mass | 752.492207 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3Re5PPr7GRh |
|---|---|
| Name | DGDG O-19:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 752.492206984 u |
| Formula | C38H72O14 |
| InChI | InChI=1S/C38H72O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-47-24-27(50-30(40)21-4-2)25-48-37-36(46)34(44)32(42)29(52-37)26-49-38-35(45)33(43)31(41)28(23-39)51-38/h27-29,31-39,41-46H,3-26H2,1-2H3 |
| InChIKey | UITDOROLZJMJPJ-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 | CCCCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |