| SpectraBase Compound ID | GMNxZIviMNo |
|---|---|
| InChI | InChI=1S/C41H72O15/c1-3-5-7-9-11-13-15-17-19-21-23-32(43)51-26-29(54-33(44)24-22-20-18-16-14-12-10-8-6-4-2)27-52-40-39(50)37(48)35(46)31(56-40)28-53-41-38(49)36(47)34(45)30(25-42)55-41/h7-10,29-31,34-42,45-50H,3-6,11-28H2,1-2H3/b9-7-,10-8- |
| InChIKey | ZMYXTQKGXIUVBH-XOHWUJONNA-N |
| Mol Weight | 805.0 g/mol |
| Molecular Formula | C41H72O15 |
| Exact Mass | 804.487122 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IANFD7Lag6y |
|---|---|
| Name | DGDG 13:1_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 804.487121603 u |
| Formula | C41H72O15 |
| InChI | InChI=1S/C41H72O15/c1-3-5-7-9-11-13-15-17-19-21-23-32(43)51-26-29(54-33(44)24-22-20-18-16-14-12-10-8-6-4-2)27-52-40-39(50)37(48)35(46)31(56-40)28-53-41-38(49)36(47)34(45)30(25-42)55-41/h7-10,29-31,34-42,45-50H,3-6,11-28H2,1-2H3/b9-7-,10-8- |
| InChIKey | ZMYXTQKGXIUVBH-XOHWUJONNA-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 | CCC\C=C/CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |