| SpectraBase Compound ID | 52J5bMBN8TW |
|---|---|
| InChI | InChI=1S/C40H72O15/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-32(43)53-28(25-50-31(42)22-20-6-4-2)26-51-39-38(49)36(47)34(45)30(55-39)27-52-40-37(48)35(46)33(44)29(24-41)54-40/h13-14,28-30,33-41,44-49H,3-12,15-27H2,1-2H3/b14-13- |
| InChIKey | XQPZIGCXANJVTK-YPKPFQOONA-N |
| Mol Weight | 793.0 g/mol |
| Molecular Formula | C40H72O15 |
| Exact Mass | 792.487122 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5MlMqClkmyL |
|---|---|
| Name | DGDG 6:0_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 792.487121603 u |
| Formula | C40H72O15 |
| InChI | InChI=1S/C40H72O15/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-32(43)53-28(25-50-31(42)22-20-6-4-2)26-51-39-38(49)36(47)34(45)30(55-39)27-52-40-37(48)35(46)33(44)29(24-41)54-40/h13-14,28-30,33-41,44-49H,3-12,15-27H2,1-2H3/b14-13- |
| InChIKey | XQPZIGCXANJVTK-YPKPFQOONA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |