| SpectraBase Compound ID | 5YD8obciDXe |
|---|---|
| InChI | InChI=1S/C44H82O14/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-36(46)56-33(30-53-28-26-24-22-12-10-8-6-4-2)31-54-43-42(52)40(50)38(48)35(58-43)32-55-44-41(51)39(49)37(47)34(29-45)57-44/h16-17,33-35,37-45,47-52H,3-15,18-32H2,1-2H3/b17-16- |
| InChIKey | AQKQTJLWCXBYGH-MSUUIHNZNA-N |
| Mol Weight | 835.1 g/mol |
| Molecular Formula | C44H82O14 |
| Exact Mass | 834.570457 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2ZYbr73Yj2t |
|---|---|
| Name | DGDG O-10:0_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 834.570457306 u |
| Formula | C44H82O14 |
| InChI | InChI=1S/C44H82O14/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-36(46)56-33(30-53-28-26-24-22-12-10-8-6-4-2)31-54-43-42(52)40(50)38(48)35(58-43)32-55-44-41(51)39(49)37(47)34(29-45)57-44/h16-17,33-35,37-45,47-52H,3-15,18-32H2,1-2H3/b17-16- |
| InChIKey | AQKQTJLWCXBYGH-MSUUIHNZNA-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 | CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |