SpectraBase Compound ID | 7i6RLHkvKEH |
---|---|
InChI | InChI=1S/C39H72O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-48-25-28(51-31(41)22-4-2)26-49-38-37(47)35(45)33(43)30(53-38)27-50-39-36(46)34(44)32(42)29(24-40)52-39/h11-12,28-30,32-40,42-47H,3-10,13-27H2,1-2H3/b12-11- |
InChIKey | AHKXDNYAJKEXQT-QXMHVHEDNA-N |
Mol Weight | 765.0 g/mol |
Molecular Formula | C39H72O14 |
Exact Mass | 764.492207 g/mol |
SpectraBase Spectrum ID | HDiGaz8TdCs |
---|---|
Name | DGDG O-20:1_4:0 |
Classification | Glycerolipids [GL] |
Comments | Ether-linked digalactosyldiacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 764.492206984 u |
Formula | C39H72O14 |
InChI | InChI=1S/C39H72O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-48-25-28(51-31(41)22-4-2)26-49-38-37(47)35(45)33(43)30(53-38)27-50-39-36(46)34(44)32(42)29(24-40)52-39/h11-12,28-30,32-40,42-47H,3-10,13-27H2,1-2H3/b12-11- |
InChIKey | AHKXDNYAJKEXQT-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/CCCCCCCCCCOCC(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 |