| SpectraBase Compound ID | H3z445TJlXW |
|---|---|
| InChI | InChI=1S/C36H64O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(39)49-24(21-46-27(38)4-2)22-47-35-34(45)32(43)30(41)26(51-35)23-48-36-33(44)31(42)29(40)25(20-37)50-36/h11-12,24-26,29-37,40-45H,3-10,13-23H2,1-2H3/b12-11- |
| InChIKey | ZTVGDHCWJYJCNJ-QXMHVHEDNA-N |
| Mol Weight | 736.9 g/mol |
| Molecular Formula | C36H64O15 |
| Exact Mass | 736.424521 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | aqFygVKqXT |
|---|---|
| Name | DGDG 3:0_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 736.424521346 u |
| Formula | C36H64O15 |
| InChI | InChI=1S/C36H64O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(39)49-24(21-46-27(38)4-2)22-47-35-34(45)32(43)30(41)26(51-35)23-48-36-33(44)31(42)29(40)25(20-37)50-36/h11-12,24-26,29-37,40-45H,3-10,13-23H2,1-2H3/b12-11- |
| InChIKey | ZTVGDHCWJYJCNJ-QXMHVHEDNA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |